(1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one

C10H12O2 — CID 56834225

IUPAC(1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one
SMILESCC1=C[C@@H]2[C@@H]3C[C@H]1OC(=O)[C@]23C
InChIInChI=1S/C10H12O2/c1-5-3-6-7-4-8(5)12-9(11)10(6,7)2/h3,6-8H,4H2,1-2H3/t6-,7+,8-,10-/m1/s1
InChIKeyIJLJJAHRFJVXPZ-IBCQBUCCSA-N
MW164.20 g/mol
LogP1.51
Rot. Bonds

About (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one

(1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one (PubChem CID 56834225) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one
PubChem CID56834225
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one
SMILESCC1=C[C@@H]2[C@@H]3C[C@H]1OC(=O)[C@]23C
InChIInChI=1S/C10H12O2/c1-5-3-6-7-4-8(5)12-9(11)10(6,7)2/h3,6-8H,4H2,1-2H3/t6-,7+,8-,10-/m1/s1
InChIKeyIJLJJAHRFJVXPZ-IBCQBUCCSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-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,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one?
The IUPAC name of (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one (CID 56834225) is (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one.
What is the SMILES notation for (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one?
The canonical SMILES for (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one is CC1=C[C@@H]2[C@@H]3C[C@H]1OC(=O)[C@]23C.
What is the InChIKey of (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one?
The InChIKey is IJLJJAHRFJVXPZ-IBCQBUCCSA-N. The full InChI is InChI=1S/C10H12O2/c1-5-3-6-7-4-8(5)12-9(11)10(6,7)2/h3,6-8H,4H2,1-2H3/t6-,7+,8-,10-/m1/s1.
What are the key properties of (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one?
(1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one has a molecular weight of 164.20 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,8R)-2,6-dimethyl-4-oxatricyclo[3.3.1.02,8]non-6-en-3-one is sourced from PubChem (CID 56834225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).