(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol

C21H34O2 — CID 170982207

IUPAC(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
SMILESCOCC1=C2CC3(C)CCC(C(C)C)=C3CC(O)C(C)[C@@H]2CC1
InChIInChI=1S/C21H34O2/c1-13(2)16-8-9-21(4)11-18-15(12-23-5)6-7-17(18)14(3)20(22)10-19(16)21/h13-14,17,20,22H,6-12H2,1-5H3/t14?,17-,20?,21?/m0/s1
InChIKeyPABGASFQYUYTLP-PCDXGBFMSA-N
MW318.50 g/mol
LogP4.88
Rot. Bonds3

About (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol

(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol (PubChem CID 170982207) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol.

Molecular Properties

Compound Name(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
PubChem CID170982207
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
SMILESCOCC1=C2CC3(C)CCC(C(C)C)=C3CC(O)C(C)[C@@H]2CC1
InChIInChI=1S/C21H34O2/c1-13(2)16-8-9-21(4)11-18-15(12-23-5)6-7-17(18)14(3)20(22)10-19(16)21/h13-14,17,20,22H,6-12H2,1-5H3/t14?,17-,20?,21?/m0/s1
InChIKeyPABGASFQYUYTLP-PCDXGBFMSA-N
XLogP4.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(methoxymethyl)-4,8a-dimethyl-6-propan-2-yl-2,3,3a,4,6,7,8,9-octahydrocyclopenta[f]azulene
CID 170982226
(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
CID 163124503
(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
(S)-[(5S)-2-(methoxymethyl)-5-prop-1-en-2-ylcyclopenten-1-yl]-[(1S,3R)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]methanol
CID 11012599
(3aR,5E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,11,12-octahydrocyclopenta[11]annulen-10-ylium
CID 101486972
(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
(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
(3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
CID 162870767
14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,8,9-triol
CID 76518605
2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate
CID 100933382
(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
N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
CID 177144297

Frequently Asked Questions

What is the IUPAC name of (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol?
The IUPAC name of (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol (CID 170982207) is (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol.
What is the SMILES notation for (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol?
The canonical SMILES for (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol is COCC1=C2CC3(C)CCC(C(C)C)=C3CC(O)C(C)[C@@H]2CC1.
What is the InChIKey of (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol?
The InChIKey is PABGASFQYUYTLP-PCDXGBFMSA-N. The full InChI is InChI=1S/C21H34O2/c1-13(2)16-8-9-21(4)11-18-15(12-23-5)6-7-17(18)14(3)20(22)10-19(16)21/h13-14,17,20,22H,6-12H2,1-5H3/t14?,17-,20?,21?/m0/s1.
What are the key properties of (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol?
(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol has a molecular weight of 318.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol is sourced from PubChem (CID 170982207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).