[(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate

C17H26O2 — CID 163105430

IUPAC[(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2/C=C(\C)CC/C=C(/C)CC[C@@H]21
InChIInChI=1S/C17H26O2/c1-12-6-5-7-13(2)10-16-15(9-8-12)17(16,4)11-19-14(3)18/h6,10,15-16H,5,7-9,11H2,1-4H3/b12-6-,13-10+/t15-,16-,17+/m0/s1
InChIKeyOSXSEGWPFKBNJD-GUDVRLHWSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds2

About [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate

[(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate (PubChem CID 163105430) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate
PubChem CID163105430
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2/C=C(\C)CC/C=C(/C)CC[C@@H]21
InChIInChI=1S/C17H26O2/c1-12-6-5-7-13(2)10-16-15(9-8-12)17(16,4)11-19-14(3)18/h6,10,15-16H,5,7-9,11H2,1-4H3/b12-6-,13-10+/t15-,16-,17+/m0/s1
InChIKeyOSXSEGWPFKBNJD-GUDVRLHWSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate?
The IUPAC name of [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate (CID 163105430) is [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate.
What is the SMILES notation for [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate?
The canonical SMILES for [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H]2/C=C(\C)CC/C=C(/C)CC[C@@H]21.
What is the InChIKey of [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate?
The InChIKey is OSXSEGWPFKBNJD-GUDVRLHWSA-N. The full InChI is InChI=1S/C17H26O2/c1-12-6-5-7-13(2)10-16-15(9-8-12)17(16,4)11-19-14(3)18/h6,10,15-16H,5,7-9,11H2,1-4H3/b12-6-,13-10+/t15-,16-,17+/m0/s1.
What are the key properties of [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate?
[(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,6Z,10S,11R)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate is sourced from PubChem (CID 163105430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).