(1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

C20H34O2 — CID 11472281

IUPAC(1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESCC(C)=CCC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21
InChIInChI=1S/C20H34O2/c1-14(2)7-6-9-18(3)11-12-20(5)17(22-20)8-10-19(4,21)16-13-15(16)18/h7,15-17,21H,6,8-13H2,1-5H3/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyTVFOQOGYYBMWNB-RABCQHRBSA-N
MW306.49 g/mol
LogP4.86
Rot. Bonds3

About (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

(1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (PubChem CID 11472281) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
PubChem CID11472281
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESCC(C)=CCC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21
InChIInChI=1S/C20H34O2/c1-14(2)7-6-9-18(3)11-12-20(5)17(22-20)8-10-19(4,21)16-13-15(16)18/h7,15-17,21H,6,8-13H2,1-5H3/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyTVFOQOGYYBMWNB-RABCQHRBSA-N
XLogP4.86
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The IUPAC name of (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (CID 11472281) is (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.
What is the SMILES notation for (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The canonical SMILES for (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is CC(C)=CCC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21.
What is the InChIKey of (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The InChIKey is TVFOQOGYYBMWNB-RABCQHRBSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)7-6-9-18(3)11-12-20(5)17(22-20)8-10-19(4,21)16-13-15(16)18/h7,15-17,21H,6,8-13H2,1-5H3/t15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
(1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol has a molecular weight of 306.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,10S,11S)-2,7,10-trimethyl-10-(4-methylpent-3-enyl)-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is sourced from PubChem (CID 11472281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).