(1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one

C15H18O3 — CID 135027320

IUPAC(1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CCCCO1)[C@H]32
InChIInChI=1S/C15H18O3/c1-17-15-9-8-13(16)12-7-4-6-11(14(12)15)5-2-3-10-18-15/h4,6-9,11,14H,2-3,5,10H2,1H3/t11-,14-,15+/m1/s1
InChIKeyXGRHBJBSKKBQLW-DFBGVHRSSA-N
MW246.31 g/mol
LogP2.40
Rot. Bonds1

About (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one

(1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one (PubChem CID 135027320) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one.

Molecular Properties

Compound Name(1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one
PubChem CID135027320
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CCCCO1)[C@H]32
InChIInChI=1S/C15H18O3/c1-17-15-9-8-13(16)12-7-4-6-11(14(12)15)5-2-3-10-18-15/h4,6-9,11,14H,2-3,5,10H2,1H3/t11-,14-,15+/m1/s1
InChIKeyXGRHBJBSKKBQLW-DFBGVHRSSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one with MolForge

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Related Compounds

(1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one
CID 134966279
(1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one
CID 135042715
7-Ethyl-1,1-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 10585904
(6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one
CID 11010313
(6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one
CID 11139927
1,1-Dimethoxy-7-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 11521420
1,1-Dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 11694259
(4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 11791610
(1R,3Z,5S)-3-ethenyl-5-methoxy-8,11,11-trimethylbicyclo[5.3.1]undeca-3,7-dien-2-one
CID 12100619

Frequently Asked Questions

What is the IUPAC name of (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one?
The IUPAC name of (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one (CID 135027320) is (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one.
What is the SMILES notation for (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one?
The canonical SMILES for (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one is CO[C@@]12C=CC(=O)C3=CC=C[C@@H](CCCCO1)[C@H]32.
What is the InChIKey of (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one?
The InChIKey is XGRHBJBSKKBQLW-DFBGVHRSSA-N. The full InChI is InChI=1S/C15H18O3/c1-17-15-9-8-13(16)12-7-4-6-11(14(12)15)5-2-3-10-18-15/h4,6-9,11,14H,2-3,5,10H2,1H3/t11-,14-,15+/m1/s1.
What are the key properties of (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one?
(1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one has a molecular weight of 246.31 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one is sourced from PubChem (CID 135027320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).