(1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

C13H16O3 — CID 11658609

IUPAC(1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@]12OC[C@@H]3C=C[C@H](C)[C@H](C=CC1=O)[C@@H]32
InChIInChI=1S/C13H16O3/c1-8-3-4-9-7-16-13(15-2)11(14)6-5-10(8)12(9)13/h3-6,8-10,12H,7H2,1-2H3/t8-,9-,10-,12+,13-/m0/s1
InChIKeyASILTTJKPZQJBL-STXZSOOUSA-N
MW220.27 g/mol
LogP1.55
Rot. Bonds1

About (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

(1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (PubChem CID 11658609) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.

Molecular Properties

Compound Name(1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
PubChem CID11658609
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@]12OC[C@@H]3C=C[C@H](C)[C@H](C=CC1=O)[C@@H]32
InChIInChI=1S/C13H16O3/c1-8-3-4-9-7-16-13(15-2)11(14)6-5-10(8)12(9)13/h3-6,8-10,12H,7H2,1-2H3/t8-,9-,10-,12+,13-/m0/s1
InChIKeyASILTTJKPZQJBL-STXZSOOUSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R,8R,12R)-1-methoxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10489101
ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
CID 11572881
(1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11622651
(1R,4R,8S,12S)-1-methoxy-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11629918
(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11672908
methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 10849186
(1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one
CID 10878739
methyl (1R,4R,7S,8R,12R)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 11065763
methyl (1R,4R,8S,12R)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 11579994
(1R,4R,8R,12S)-1-methoxy-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11615592
(1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11658704
(1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11701428

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The IUPAC name of (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (CID 11658609) is (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.
What is the SMILES notation for (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The canonical SMILES for (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is CO[C@]12OC[C@@H]3C=C[C@H](C)[C@H](C=CC1=O)[C@@H]32.
What is the InChIKey of (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The InChIKey is ASILTTJKPZQJBL-STXZSOOUSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-3-4-9-7-16-13(15-2)11(14)6-5-10(8)12(9)13/h3-6,8-10,12H,7H2,1-2H3/t8-,9-,10-,12+,13-/m0/s1.
What are the key properties of (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
(1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one has a molecular weight of 220.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is sourced from PubChem (CID 11658609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).