(1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol

C20H32O2 — CID 177486035

IUPAC(1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol
SMILESC=C(C)[C@H]1C[C@H](O)[C@]2(C)CC/C=C(\C)CC/C=C(\C)C[C@@H]1O2
InChIInChI=1S/C20H32O2/c1-14(2)17-13-19(21)20(5)11-7-10-15(3)8-6-9-16(4)12-18(17)22-20/h9-10,17-19,21H,1,6-8,11-13H2,2-5H3/b15-10+,16-9+/t17-,18+,19+,20+/m1/s1
InChIKeyFNARXCUDRWIIRC-SRLITVLVSA-N
MW304.47 g/mol
LogP4.94
Rot. Bonds1

About (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol

(1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol (PubChem CID 177486035) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol.

Molecular Properties

Compound Name(1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol
PubChem CID177486035
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol
SMILESC=C(C)[C@H]1C[C@H](O)[C@]2(C)CC/C=C(\C)CC/C=C(\C)C[C@@H]1O2
InChIInChI=1S/C20H32O2/c1-14(2)17-13-19(21)20(5)11-7-10-15(3)8-6-9-16(4)12-18(17)22-20/h9-10,17-19,21H,1,6-8,11-13H2,2-5H3/b15-10+,16-9+/t17-,18+,19+,20+/m1/s1
InChIKeyFNARXCUDRWIIRC-SRLITVLVSA-N
XLogP4.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol with MolForge

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Related Compounds

1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
(1R,2S,5S,7S,10E,13S,14R)-2,7,11-trimethyl-14-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-ol
CID 163191326
(1S,3E,7E,11E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 14217911
(1R,3R,5S,6E,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884565
(1R,3S,5R,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884566
(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 22525145
2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal
CID 162861138
(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162888140
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053
(1S,3S,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 23247436
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542

Frequently Asked Questions

What is the IUPAC name of (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol?
The IUPAC name of (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol (CID 177486035) is (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol.
What is the SMILES notation for (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol?
The canonical SMILES for (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol is C=C(C)[C@H]1C[C@H](O)[C@]2(C)CC/C=C(\C)CC/C=C(\C)C[C@@H]1O2.
What is the InChIKey of (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol?
The InChIKey is FNARXCUDRWIIRC-SRLITVLVSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)17-13-19(21)20(5)11-7-10-15(3)8-6-9-16(4)12-18(17)22-20/h9-10,17-19,21H,1,6-8,11-13H2,2-5H3/b15-10+,16-9+/t17-,18+,19+,20+/m1/s1.
What are the key properties of (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol?
(1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol has a molecular weight of 304.47 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol is sourced from PubChem (CID 177486035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).