[5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate

C22H34O4 — CID 162962394

IUPAC[5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate
SMILESC=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CCC(C)(C)OC(C)=O
InChIInChI=1S/C22H34O4/c1-14-8-10-19(24)15(2)7-9-18-17(14)13-22(18,6)20(25)11-12-21(4,5)26-16(3)23/h15,17-18H,1,7-13H2,2-6H3/t15-,17-,18-,22-/m1/s1
InChIKeyOSWBDMSGUVAMFR-UVLLPENVSA-N
MW362.51 g/mol
LogP4.66
Rot. Bonds5

About [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate

[5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate (PubChem CID 162962394) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate
PubChem CID162962394
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate
SMILESC=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CCC(C)(C)OC(C)=O
InChIInChI=1S/C22H34O4/c1-14-8-10-19(24)15(2)7-9-18-17(14)13-22(18,6)20(25)11-12-21(4,5)26-16(3)23/h15,17-18H,1,7-13H2,2-6H3/t15-,17-,18-,22-/m1/s1
InChIKeyOSWBDMSGUVAMFR-UVLLPENVSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate?
The IUPAC name of [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate (CID 162962394) is [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate?
The canonical SMILES for [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate is C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CCC(C)(C)OC(C)=O.
What is the InChIKey of [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate?
The InChIKey is OSWBDMSGUVAMFR-UVLLPENVSA-N. The full InChI is InChI=1S/C22H34O4/c1-14-8-10-19(24)15(2)7-9-18-17(14)13-22(18,6)20(25)11-12-21(4,5)26-16(3)23/h15,17-18H,1,7-13H2,2-6H3/t15-,17-,18-,22-/m1/s1.
What are the key properties of [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate?
[5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 162962394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).