(1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid

C17H24O4 — CID 46938447

IUPAC(1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid
SMILESCC(=O)O[C@H]1C/C(C)=C/CC/C(C(=O)O)=C/[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C17H24O4/c1-10-6-5-7-12(16(19)20)9-13-15(17(13,3)4)14(8-10)21-11(2)18/h6,9,13-15H,5,7-8H2,1-4H3,(H,19,20)/b10-6+,12-9-/t13-,14+,15-/m1/s1
InChIKeyQNDDQIIKPNRXOB-JPXTWOJNSA-N
MW292.38 g/mol
LogP3.33
Rot. Bonds2

About (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid

(1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid (PubChem CID 46938447) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid
PubChem CID46938447
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid
SMILESCC(=O)O[C@H]1C/C(C)=C/CC/C(C(=O)O)=C/[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C17H24O4/c1-10-6-5-7-12(16(19)20)9-13-15(17(13,3)4)14(8-10)21-11(2)18/h6,9,13-15H,5,7-8H2,1-4H3,(H,19,20)/b10-6+,12-9-/t13-,14+,15-/m1/s1
InChIKeyQNDDQIIKPNRXOB-JPXTWOJNSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid?
The IUPAC name of (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid (CID 46938447) is (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid.
What is the SMILES notation for (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid?
The canonical SMILES for (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid is CC(=O)O[C@H]1C/C(C)=C/CC/C(C(=O)O)=C/[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid?
The InChIKey is QNDDQIIKPNRXOB-JPXTWOJNSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-6-5-7-12(16(19)20)9-13-15(17(13,3)4)14(8-10)21-11(2)18/h6,9,13-15H,5,7-8H2,1-4H3,(H,19,20)/b10-6+,12-9-/t13-,14+,15-/m1/s1.
What are the key properties of (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid?
(1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z,6E,9S,10S)-9-acetyloxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid is sourced from PubChem (CID 46938447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).