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

C13H16O3 — CID 11622651

IUPAC(1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@]12OC[C@@H]3C=CC[C@H](C=C(C)C1=O)[C@@H]32
InChIInChI=1S/C13H16O3/c1-8-6-9-4-3-5-10-7-16-13(15-2,11(9)10)12(8)14/h3,5-6,9-11H,4,7H2,1-2H3/t9-,10+,11+,13-/m1/s1
InChIKeyGXWZHVOUDWAXOD-MPPDQPJWSA-N
MW220.27 g/mol
LogP1.70
Rot. Bonds1

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

(1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (PubChem CID 11622651) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.

Molecular Properties

Compound Name(1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
PubChem CID11622651
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@]12OC[C@@H]3C=CC[C@H](C=C(C)C1=O)[C@@H]32
InChIInChI=1S/C13H16O3/c1-8-6-9-4-3-5-10-7-16-13(15-2,11(9)10)12(8)14/h3,5-6,9-11H,4,7H2,1-2H3/t9-,10+,11+,13-/m1/s1
InChIKeyGXWZHVOUDWAXOD-MPPDQPJWSA-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'}

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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,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
6-Ethyl-3-methyl-2,3,3a,4,5,9a-hexahydrofuro[2,3-b]chromen-8-one
CID 68035302
(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
(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,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
(1R,5R,7R,8S)-7-methoxy-3-methyl-8-(propan-2-yl)-6-oxabicyclo[3.2.1]oct-2-en-4-one
CID 11769754

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The IUPAC name of (1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (CID 11622651) is (1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.
What is the SMILES notation for (1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The canonical SMILES for (1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is CO[C@]12OC[C@@H]3C=CC[C@H](C=C(C)C1=O)[C@@H]32.
What is the InChIKey of (1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The InChIKey is GXWZHVOUDWAXOD-MPPDQPJWSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-6-9-4-3-5-10-7-16-13(15-2,11(9)10)12(8)14/h3,5-6,9-11H,4,7H2,1-2H3/t9-,10+,11+,13-/m1/s1.
What are the key properties of (1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
(1R,4R,8R,12S)-1-methoxy-10-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 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is sourced from PubChem (CID 11622651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).