Mrv0541 02241215102D
12 12 0 0 0 0 999 V2000
0.4125 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 0.0990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 0.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8646 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 1.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 -0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6492 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0396 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6526 -0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
5 6 1 1 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
2 10 1 1 0 0 0
2 11 1 6 0 0 0
10 12 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB01808
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(C)(O)[C@H]1CC[C@](C)(O1)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1
> <INCHI_KEY>
BRHDDEIRQPDPMG-PSASIEDQSA-N
> <FORMULA>
C10H18O2
> <MOLECULAR_WEIGHT>
170.2487
> <EXACT_MASS>
170.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
19.428375460026864
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
> <ALOGPS_LOGP>
1.51
> <JCHEM_LOGP>
1.6687572143333338
> <ALOGPS_LOGS>
-2.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.32453426188476
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0942487138516057
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
49.0441
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.50e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01808
> <GENERIC_NAME>
Z-Linalool oxide
> <SYNONYMS>
( Z)-furanoid linalool oxide; (Z)-furan linalool oxide; (Z)-Linalol furanoxide; (Z)-Linalol oxide (furanoid); (Z)-Linalool furanoxide; (Z)-Linalool oxide; (Z)-linalool oxide B; (Z)-linalool oxide, furanoid; (Z)-linalool oxyde (furanoid); 2-(5-Methyl-5-vinyltetrahydro-2-furanyl)-2-propanol; c-linalool oxide; cis-5-Trimethyl-2-furanmethanol; cis-furan linalool oxide; cis-furanic linalool oxid; cis-linalol furanoxide; cis-Linalol oxide (furan isomer); cis-linalool furan oxide; cis-Linalool Oxide; cis-Linalool oxide (furan type); cis-Linalool oxide (furan); Cis-linalool oxide (furanoid form); cis-linalool oxide (furanoid); cis-Linalool oxide (furanyl ring); cis-Linalool oxide THF; cis-linalool-3,6-oxide; cis-Linalyl Oxide; cis-Linalyl oxide (furanoid); Linalol oxide furanoid A; Linalool cis-furanoid; Linalool oxide; Linalool oxide (cic-furanoid); linalool oxide (cis-furanoid); linalool oxide (cis-THF); Linalool oxide B; linalool oxide B ((Z)-furanoid); linalool oxide B (cis-THF); Linalool oxide cis; Linalool oxide furanoside II; linalool oxide I (cis, furanoid); Linalool oxide, (Z)-; Linalyl oxide; linalyloxide cis (I); oxide; oxides; Z-2-Ethenyltetrahydro-alpha,alpha,5-trimethyl-furanmethanol; Z-linalool oxide (furan)
$$$$