(1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol

C20H34O2 — CID 16744476

IUPAC(1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
SMILESC/C1=C\CC[C@](C)(O)[C@H]2C[C@@H]2[C@@](C)(CCC2OC2(C)C)CC1
InChIInChI=1S/C20H34O2/c1-14-7-6-10-20(5,21)16-13-15(16)19(4,11-8-14)12-9-17-18(2,3)22-17/h7,15-17,21H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17?,19+,20-/m0/s1
InChIKeyQKLGKQRGXGCRAI-VKVLFRQFSA-N
MW306.49 g/mol
LogP4.86
Rot. Bonds3

About (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol

(1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol (PubChem CID 16744476) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol.

Molecular Properties

Compound Name(1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
PubChem CID16744476
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol
SMILESC/C1=C\CC[C@](C)(O)[C@H]2C[C@@H]2[C@@](C)(CCC2OC2(C)C)CC1
InChIInChI=1S/C20H34O2/c1-14-7-6-10-20(5,21)16-13-15(16)19(4,11-8-14)12-9-17-18(2,3)22-17/h7,15-17,21H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17?,19+,20-/m0/s1
InChIKeyQKLGKQRGXGCRAI-VKVLFRQFSA-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'}

Analyze (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol with MolForge

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Related Compounds

Ginsenoyne N
CID 101084303
2-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,12-trimethyl-14-(3-methyl-oxiranyl)-tetradeca-3,7-dienyl]-oxirane
CID 44306332
Pacificin A
CID 11472281
Pacificin C(rel)
CID 11484538
Pacificin B
CID 11738798
(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
CID 101316745
Madolin C
CID 10726986
Acutilol A
CID 441999
(1S,4S,5E,7R,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-7-ol
CID 14137231
lochmolin H
CID 14606994
(1R,3R,5S,7R,8E,12R)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol
CID 15690557
(1S,2S,5E,9S,10S)-2,6,9-trimethyl-9-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-en-2-ol
CID 21773136

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol?
The IUPAC name of (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol (CID 16744476) is (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol.
What is the SMILES notation for (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol?
The canonical SMILES for (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol is C/C1=C\CC[C@](C)(O)[C@H]2C[C@@H]2[C@@](C)(CCC2OC2(C)C)CC1.
What is the InChIKey of (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol?
The InChIKey is QKLGKQRGXGCRAI-VKVLFRQFSA-N. The full InChI is InChI=1S/C20H34O2/c1-14-7-6-10-20(5,21)16-13-15(16)19(4,11-8-14)12-9-17-18(2,3)22-17/h7,15-17,21H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17?,19+,20-/m0/s1.
What are the key properties of (1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol?
(1S,2S,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-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,5E,9R,10S)-9-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-2-ol is sourced from PubChem (CID 16744476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).