(1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

C14H18O3 — CID 11701428

IUPAC(1R,4R,7S,8R,12S)-1-methoxy-7,10-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(C)C1=O)[C@@H]32
InChIInChI=1S/C14H18O3/c1-8-4-5-10-7-17-14(16-3)12(10)11(8)6-9(2)13(14)15/h4-6,8,10-12H,7H2,1-3H3/t8-,10-,11-,12+,14+/m0/s1
InChIKeyFIEWELKQNFEUDM-FOGPFDJLSA-N
MW234.29 g/mol
LogP1.94
Rot. Bonds1

About (1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

(1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (PubChem CID 11701428) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.

Molecular Properties

Compound Name(1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
PubChem CID11701428
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,4R,7S,8R,12S)-1-methoxy-7,10-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(C)C1=O)[C@@H]32
InChIInChI=1S/C14H18O3/c1-8-4-5-10-7-17-14(16-3)12(10)11(8)6-9(2)13(14)15/h4-6,8,10-12H,7H2,1-3H3/t8-,10-,11-,12+,14+/m0/s1
InChIKeyFIEWELKQNFEUDM-FOGPFDJLSA-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,8R,12S)-1-methoxy-7,10-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

1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone
CID 44627608
1-(1-Methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone
CID 75058552
Oblongolide Y
CID 139583971
(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
(1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
CID 10955153
(1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one
CID 11020151
methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
CID 11608838
(1R,4R,8R,12S)-1-methoxy-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11615592

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The IUPAC name of (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) is (1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.
What is the SMILES notation for (1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The canonical SMILES for (1R,4R,7S,8R,12S)-1-methoxy-7,10-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(C)C1=O)[C@@H]32.
What is the InChIKey of (1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The InChIKey is FIEWELKQNFEUDM-FOGPFDJLSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-4-5-10-7-17-14(16-3)12(10)11(8)6-9(2)13(14)15/h4-6,8,10-12H,7H2,1-3H3/t8-,10-,11-,12+,14+/m0/s1.
What are the key properties of (1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
(1R,4R,7S,8R,12S)-1-methoxy-7,10-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,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is sourced from PubChem (CID 11701428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).