[(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate

C17H26O3 — CID 10588681

IUPAC[(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate
SMILESC=C1CCC[C@H](C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C17H26O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h11,13-14,16H,1,6-9H2,2-5H3/t11-,13+,14-,16+/m0/s1
InChIKeyDTCQYLMDRIDPGV-ZGMNHVEMSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds1

About [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate

[(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate (PubChem CID 10588681) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate
PubChem CID10588681
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate
SMILESC=C1CCC[C@H](C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C17H26O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h11,13-14,16H,1,6-9H2,2-5H3/t11-,13+,14-,16+/m0/s1
InChIKeyDTCQYLMDRIDPGV-ZGMNHVEMSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
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,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate?
The IUPAC name of [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate (CID 10588681) is [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate.
What is the SMILES notation for [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate?
The canonical SMILES for [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate is C=C1CCC[C@H](C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate?
The InChIKey is DTCQYLMDRIDPGV-ZGMNHVEMSA-N. The full InChI is InChI=1S/C17H26O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h11,13-14,16H,1,6-9H2,2-5H3/t11-,13+,14-,16+/m0/s1.
What are the key properties of [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate?
[(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate is sourced from PubChem (CID 10588681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).