(1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one

C13H16O3 — CID 15532765

IUPAC(1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
SMILESCO[C@@]12OC[C@H]3C=CC[C@@H](C(=O)C=C1C)[C@H]32
InChIInChI=1S/C13H16O3/c1-8-6-11(14)10-5-3-4-9-7-16-13(8,15-2)12(9)10/h3-4,6,9-10,12H,5,7H2,1-2H3/t9-,10+,12+,13-/m1/s1
InChIKeyOXCNLDJJJQGHQW-RSLMWUCJSA-N
MW220.27 g/mol
LogP1.70
Rot. Bonds1

About (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one

(1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one (PubChem CID 15532765) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one.

Molecular Properties

Compound Name(1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
PubChem CID15532765
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
SMILESCO[C@@]12OC[C@H]3C=CC[C@@H](C(=O)C=C1C)[C@H]32
InChIInChI=1S/C13H16O3/c1-8-6-11(14)10-5-3-4-9-7-16-13(8,15-2)12(9)10/h3-4,6,9-10,12H,5,7H2,1-2H3/t9-,10+,12+,13-/m1/s1
InChIKeyOXCNLDJJJQGHQW-RSLMWUCJSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-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,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
The IUPAC name of (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one (CID 15532765) is (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one.
What is the SMILES notation for (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
The canonical SMILES for (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one is CO[C@@]12OC[C@H]3C=CC[C@@H](C(=O)C=C1C)[C@H]32.
What is the InChIKey of (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
The InChIKey is OXCNLDJJJQGHQW-RSLMWUCJSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-6-11(14)10-5-3-4-9-7-16-13(8,15-2)12(9)10/h3-4,6,9-10,12H,5,7H2,1-2H3/t9-,10+,12+,13-/m1/s1.
What are the key properties of (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
(1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one has a molecular weight of 220.27 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one is sourced from PubChem (CID 15532765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).