(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol

C20H32O2 — CID 166445979

IUPAC(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol
SMILESC=C1[C@@H](O)[C@@H](O)C2=C(C(C)C)CC[C@@]2(C)C[C@@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-11(2)14-8-9-20(5)10-16-12(3)6-7-15(16)13(4)18(21)19(22)17(14)20/h11-12,15-16,18-19,21-22H,4,6-10H2,1-3,5H3/t12-,15+,16-,18-,19+,20+/m1/s1
InChIKeyJAJUKDHQQSQYAM-MOSDKIRPSA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds1

About (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol

(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol (PubChem CID 166445979) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol.

Molecular Properties

Compound Name(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol
PubChem CID166445979
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol
SMILESC=C1[C@@H](O)[C@@H](O)C2=C(C(C)C)CC[C@@]2(C)C[C@@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-11(2)14-8-9-20(5)10-16-12(3)6-7-15(16)13(4)18(21)19(22)17(14)20/h11-12,15-16,18-19,21-22H,4,6-10H2,1-3,5H3/t12-,15+,16-,18-,19+,20+/m1/s1
InChIKeyJAJUKDHQQSQYAM-MOSDKIRPSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one
CID 170982215
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
1,4,12,12-tetramethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecane
CID 73084164
(3R,3aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
CID 102156162
(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
CID 170982207
(5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 154790471
(5aR,5bR,7aR,9S,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162969543
(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
CID 101056644
[(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone
CID 10938501
14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,8,9-triol
CID 76518605
(1S,6S,9R)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undecan-5-ol
CID 122525723
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144270

Frequently Asked Questions

What is the IUPAC name of (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol?
The IUPAC name of (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol (CID 166445979) is (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol.
What is the SMILES notation for (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol?
The canonical SMILES for (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol is C=C1[C@@H](O)[C@@H](O)C2=C(C(C)C)CC[C@@]2(C)C[C@@H]2[C@H](C)CC[C@@H]12.
What is the InChIKey of (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol?
The InChIKey is JAJUKDHQQSQYAM-MOSDKIRPSA-N. The full InChI is InChI=1S/C20H32O2/c1-11(2)14-8-9-20(5)10-16-12(3)6-7-15(16)13(4)18(21)19(22)17(14)20/h11-12,15-16,18-19,21-22H,4,6-10H2,1-3,5H3/t12-,15+,16-,18-,19+,20+/m1/s1.
What are the key properties of (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol?
(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol has a molecular weight of 304.47 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol is sourced from PubChem (CID 166445979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).