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

C14H18O3 — CID 11658704

IUPAC(1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-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(C)=CC1=O)[C@@H]32
InChIInChI=1S/C14H18O3/c1-8-4-5-10-7-17-14(16-3)11(15)6-9(2)12(8)13(10)14/h4-6,8,10,12-13H,7H2,1-3H3/t8-,10-,12+,13+,14-/m0/s1
InChIKeyZHHVKXJGQQDSPK-ZVFRIGBMSA-N
MW234.29 g/mol
LogP1.94
Rot. Bonds1

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

(1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (PubChem CID 11658704) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.

Molecular Properties

Compound Name(1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
PubChem CID11658704
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-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(C)=CC1=O)[C@@H]32
InChIInChI=1S/C14H18O3/c1-8-4-5-10-7-17-14(16-3)11(15)6-9(2)12(8)13(10)14/h4-6,8,10,12-13H,7H2,1-3H3/t8-,10-,12+,13+,14-/m0/s1
InChIKeyZHHVKXJGQQDSPK-ZVFRIGBMSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.94
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-7,9-dimethyl-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
(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
(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
(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-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11658609
(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
(1S,4S,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
CID 15532765
(1S,4R,8R,12S)-1-methoxy-11-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
CID 15532766
(1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
CID 15532767

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The IUPAC name of (1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (CID 11658704) is (1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-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-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The canonical SMILES for (1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-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(C)=CC1=O)[C@@H]32.
What is the InChIKey of (1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The InChIKey is ZHHVKXJGQQDSPK-ZVFRIGBMSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-4-5-10-7-17-14(16-3)11(15)6-9(2)12(8)13(10)14/h4-6,8,10,12-13H,7H2,1-3H3/t8-,10-,12+,13+,14-/m0/s1.
What are the key properties of (1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
(1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one has a molecular weight of 234.29 g/mol, XLogP of 1.94, 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-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is sourced from PubChem (CID 11658704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).