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

C11H12O2 — CID 11019388

IUPAC(1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCC1=C(O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O2/c1-5-10(12)8-6-2-3-7(4-6)9(8)11(5)13/h2-3,6-9,12H,4H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyLEWIVUSWWXRRRA-UYXSQOIJSA-N
MW176.21 g/mol
LogP1.84
Rot. Bonds

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

(1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 11019388) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID11019388
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCC1=C(O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O2/c1-5-10(12)8-6-2-3-7(4-6)9(8)11(5)13/h2-3,6-9,12H,4H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyLEWIVUSWWXRRRA-UYXSQOIJSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[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 (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 11019388) is (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CC1=C(O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is LEWIVUSWWXRRRA-UYXSQOIJSA-N. The full InChI is InChI=1S/C11H12O2/c1-5-10(12)8-6-2-3-7(4-6)9(8)11(5)13/h2-3,6-9,12H,4H2,1H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 176.21 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-hydroxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 11019388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).