(1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one

C11H14O2 — CID 90675116

IUPAC(1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one
SMILESC=C1C(=O)OC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C11H14O2/c1-6-10-8-3-2-7(4-8)9(10)5-13-11(6)12/h7-10H,1-5H2/t7-,8-,9-,10+/m0/s1
InChIKeyXUUSCLAESKITKT-AATLWQCWSA-N
MW178.23 g/mol
LogP1.76
Rot. Bonds

About (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one

(1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one (PubChem CID 90675116) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one.

Molecular Properties

Compound Name(1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one
PubChem CID90675116
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one
SMILESC=C1C(=O)OC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C11H14O2/c1-6-10-8-3-2-7(4-8)9(10)5-13-11(6)12/h7-10H,1-5H2/t7-,8-,9-,10+/m0/s1
InChIKeyXUUSCLAESKITKT-AATLWQCWSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-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,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one?
The IUPAC name of (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one (CID 90675116) is (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one.
What is the SMILES notation for (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one?
The canonical SMILES for (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one is C=C1C(=O)OC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one?
The InChIKey is XUUSCLAESKITKT-AATLWQCWSA-N. The full InChI is InChI=1S/C11H14O2/c1-6-10-8-3-2-7(4-8)9(10)5-13-11(6)12/h7-10H,1-5H2/t7-,8-,9-,10+/m0/s1.
What are the key properties of (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one?
(1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one has a molecular weight of 178.23 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8S)-6-methylidene-4-oxatricyclo[6.2.1.02,7]undecan-5-one is sourced from PubChem (CID 90675116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).