(1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C15H18O4 — CID 11391360

IUPAC(1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C(C)=O)[C@H]1[C@H]1CC=C[C@H]12
InChIInChI=1S/C15H18O4/c1-8(16)11-7-12-9-5-4-6-10(9)13(11)15(18-2,19-3)14(12)17/h4-5,7,9-10,12-13H,6H2,1-3H3/t9-,10+,12-,13-/m1/s1
InChIKeyNWPLAWIZYSSOQB-LYIQGSDWSA-N
MW262.30 g/mol
LogP1.51
Rot. Bonds3

About (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

(1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 11391360) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID11391360
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C(C)=O)[C@H]1[C@H]1CC=C[C@H]12
InChIInChI=1S/C15H18O4/c1-8(16)11-7-12-9-5-4-6-10(9)13(11)15(18-2,19-3)14(12)17/h4-5,7,9-10,12-13H,6H2,1-3H3/t9-,10+,12-,13-/m1/s1
InChIKeyNWPLAWIZYSSOQB-LYIQGSDWSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one 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 (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 11391360) is (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is COC1(OC)C(=O)[C@@H]2C=C(C(C)=O)[C@H]1[C@H]1CC=C[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is NWPLAWIZYSSOQB-LYIQGSDWSA-N. The full InChI is InChI=1S/C15H18O4/c1-8(16)11-7-12-9-5-4-6-10(9)13(11)15(18-2,19-3)14(12)17/h4-5,7,9-10,12-13H,6H2,1-3H3/t9-,10+,12-,13-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 262.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-10-acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 11391360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).