(1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C11H12O2 — CID 13395491

IUPAC(1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1=CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O2/c1-13-9-5-8(12)10-6-2-3-7(4-6)11(9)10/h2-3,5-7,10-11H,4H2,1H3/t6-,7+,10+,11-/m0/s1
InChIKeyVVHLQACKNUGGQX-HJGGDWJDSA-N
MW176.21 g/mol
LogP1.54
Rot. Bonds1

About (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 13395491) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID13395491
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1=CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O2/c1-13-9-5-8(12)10-6-2-3-7(4-6)11(9)10/h2-3,5-7,10-11H,4H2,1H3/t6-,7+,10+,11-/m0/s1
InChIKeyVVHLQACKNUGGQX-HJGGDWJDSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-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)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 13395491) is (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is COC1=CC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is VVHLQACKNUGGQX-HJGGDWJDSA-N. The full InChI is InChI=1S/C11H12O2/c1-13-9-5-8(12)10-6-2-3-7(4-6)11(9)10/h2-3,5-7,10-11H,4H2,1H3/t6-,7+,10+,11-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 176.21 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 13395491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).