Mrv1652303202018592D
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 1 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 6 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 0 0 0 0
2 11 1 6 0 0 0
10 12 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB01678
> <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+/m0/s1
> <INCHI_KEY>
BRHDDEIRQPDPMG-WCBMZHEXSA-N
> <FORMULA>
C10H18O2
> <MOLECULAR_WEIGHT>
170.2487
> <EXACT_MASS>
170.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
19.523255352320202
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(2S,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-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01678
> <GENERIC_NAME>
E-Linalool oxide
> <SYNONYMS>
(E)-furan linalool oxide; (E)-furanoid linalool oxide; (E)-Linalol furanoxide; (E)-linalol oxide; (E)-Linalol oxide (furanoid); (E)-Linalool furanoxide; (E)-Linalool oxide; (E)-linalool oxide A; (E)-linalool oxide, furanoid; 2-(5-Methyl-5-vinyltetrahydro-2-furanyl)-2-propanol; E-linalool oxide (furan); linalool oxide (trans-THF); linalool oxide A (trans-THF); linalool oxide furanoside I; linalool oxide II (trans furanoid); Linalool oxide trans; Linalool oxide, trans-furanoid; oxide; oxides; t-Furan linalool oxide; t-Linalool oxide; tetrahydro-alpha,alpha,5-trimethyl-5-vinylfuran-2-methanol; Trans linalol furanoxide; trans-5-Trimethyl-2-furanmethanol; trans-furan linalool oxide; trans-furanic linalool oxid; trans-furanic linalool oxide; trans-Linalol oxide; trans-Linalol oxide (f); trans-Linalol oxide (furanoid); trans-Linalol oxide fur.; trans-linalool furan oxide; trans-linalool furanoid oxide; trans-linalool oxide; trans-Linalool oxide (f); trans-Linalool oxide (furan type); trans-Linalool oxide (furan); Trans-linalool oxide (furanoid form); trans-linalool oxide (furanoid); trans-Linalool oxide (furanyl ring); trans-Linalool oxide THF
$$$$