(1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one

C14H16O3 — CID 135042715

IUPAC(1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CCCO1)[C@H]32
InChIInChI=1S/C14H16O3/c1-16-14-8-7-12(15)11-6-2-4-10(13(11)14)5-3-9-17-14/h2,4,6-8,10,13H,3,5,9H2,1H3/t10-,13+,14-/m0/s1
InChIKeyRWQGLNYSRXOUDS-GDLCADMTSA-N
MW232.28 g/mol
LogP2.01
Rot. Bonds1

About (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one

(1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one (PubChem CID 135042715) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one.

Molecular Properties

Compound Name(1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one
PubChem CID135042715
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CCCO1)[C@H]32
InChIInChI=1S/C14H16O3/c1-16-14-8-7-12(15)11-6-2-4-10(13(11)14)5-3-9-17-14/h2,4,6-8,10,13H,3,5,9H2,1H3/t10-,13+,14-/m0/s1
InChIKeyRWQGLNYSRXOUDS-GDLCADMTSA-N
XLogP2.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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,15R)-9-methoxy-10-oxatricyclo[7.5.1.05,15]pentadeca-2,4,7-trien-6-one
CID 135027320
8-Oxatetracyclo[8.8.0.02,6.011,16]octadeca-4,10,15-trien-14-one
CID 152765288
(6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one
CID 11010313
1,1-Dimethoxy-6-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 11694259

Frequently Asked Questions

What is the IUPAC name of (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one?
The IUPAC name of (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one (CID 135042715) is (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one.
What is the SMILES notation for (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one?
The canonical SMILES for (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one is CO[C@@]12C=CC(=O)C3=CC=C[C@@H](CCCO1)[C@H]32.
What is the InChIKey of (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one?
The InChIKey is RWQGLNYSRXOUDS-GDLCADMTSA-N. The full InChI is InChI=1S/C14H16O3/c1-16-14-8-7-12(15)11-6-2-4-10(13(11)14)5-3-9-17-14/h2,4,6-8,10,13H,3,5,9H2,1H3/t10-,13+,14-/m0/s1.
What are the key properties of (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one?
(1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one has a molecular weight of 232.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,14R)-9-methoxy-10-oxatricyclo[7.4.1.05,14]tetradeca-2,4,7-trien-6-one is sourced from PubChem (CID 135042715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).