(1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one

C13H14O3 — CID 134966279

IUPAC(1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CCO1)[C@H]32
InChIInChI=1S/C13H14O3/c1-15-13-7-5-11(14)10-4-2-3-9(12(10)13)6-8-16-13/h2-5,7,9,12H,6,8H2,1H3/t9-,12+,13-/m0/s1
InChIKeyTXQSHKSHUVTJIJ-BIMULSAOSA-N
MW218.25 g/mol
LogP1.62
Rot. Bonds1

About (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one

(1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one (PubChem CID 134966279) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one.

Molecular Properties

Compound Name(1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one
PubChem CID134966279
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CCO1)[C@H]32
InChIInChI=1S/C13H14O3/c1-15-13-7-5-11(14)10-4-2-3-9(12(10)13)6-8-16-13/h2-5,7,9,12H,6,8H2,1H3/t9-,12+,13-/m0/s1
InChIKeyTXQSHKSHUVTJIJ-BIMULSAOSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one?
The IUPAC name of (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one (CID 134966279) is (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one.
What is the SMILES notation for (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one?
The canonical SMILES for (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one is CO[C@@]12C=CC(=O)C3=CC=C[C@@H](CCO1)[C@H]32.
What is the InChIKey of (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one?
The InChIKey is TXQSHKSHUVTJIJ-BIMULSAOSA-N. The full InChI is InChI=1S/C13H14O3/c1-15-13-7-5-11(14)10-4-2-3-9(12(10)13)6-8-16-13/h2-5,7,9,12H,6,8H2,1H3/t9-,12+,13-/m0/s1.
What are the key properties of (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one?
(1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one has a molecular weight of 218.25 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13R)-1-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-10-one is sourced from PubChem (CID 134966279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).