(1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol

C20H32O2 — CID 162965119

IUPAC(1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol
SMILESC=C1CCC2=CC[C@@H](C(C)C)[C@]2(C)[C@@H]2CC(C)(O)C[C@H](C1)O2
InChIInChI=1S/C20H32O2/c1-13(2)17-9-8-15-7-6-14(3)10-16-11-19(4,21)12-18(22-16)20(15,17)5/h8,13,16-18,21H,3,6-7,9-12H2,1-2,4-5H3/t16-,17-,18-,19?,20+/m0/s1
InChIKeyAQGFEPRZBFLSNB-JEAWMAPJSA-N
MW304.47 g/mol
LogP4.63
Rot. Bonds1

About (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol

(1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol (PubChem CID 162965119) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol.

Molecular Properties

Compound Name(1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol
PubChem CID162965119
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol
SMILESC=C1CCC2=CC[C@@H](C(C)C)[C@]2(C)[C@@H]2CC(C)(O)C[C@H](C1)O2
InChIInChI=1S/C20H32O2/c1-13(2)17-9-8-15-7-6-14(3)10-16-11-19(4,21)12-18(22-16)20(15,17)5/h8,13,16-18,21H,3,6-7,9-12H2,1-2,4-5H3/t16-,17-,18-,19?,20+/m0/s1
InChIKeyAQGFEPRZBFLSNB-JEAWMAPJSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol with MolForge

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Related Compounds

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1H-1-Inden-1,2,4,5,6,7,7a-hexahydro-7-(1-methylethoxy)
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CID 70880079
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CID 71095191
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CID 71095193
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CID 89256402
(6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol
CID 89256432

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol?
The IUPAC name of (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol (CID 162965119) is (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol.
What is the SMILES notation for (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol?
The canonical SMILES for (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol is C=C1CCC2=CC[C@@H](C(C)C)[C@]2(C)[C@@H]2CC(C)(O)C[C@H](C1)O2.
What is the InChIKey of (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol?
The InChIKey is AQGFEPRZBFLSNB-JEAWMAPJSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)17-9-8-15-7-6-14(3)10-16-11-19(4,21)12-18(22-16)20(15,17)5/h8,13,16-18,21H,3,6-7,9-12H2,1-2,4-5H3/t16-,17-,18-,19?,20+/m0/s1.
What are the key properties of (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol?
(1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol has a molecular weight of 304.47 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,11S)-2,13-dimethyl-9-methylidene-3-propan-2-yl-15-oxatricyclo[9.3.1.02,6]pentadec-5-en-13-ol is sourced from PubChem (CID 162965119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).