3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one

C17H20O3 — CID 54157758

IUPAC3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one
SMILESCOC1=C(OC)CC23CCCCC2=CC=CC(=O)C3=C1
InChIInChI=1S/C17H20O3/c1-19-15-10-13-14(18)8-5-7-12-6-3-4-9-17(12,13)11-16(15)20-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3
InChIKeyOMGUPKRBGOGOKC-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.45
Rot. Bonds2

About 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one

3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one (PubChem CID 54157758) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one.

Molecular Properties

Compound Name3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one
PubChem CID54157758
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one
SMILESCOC1=C(OC)CC23CCCCC2=CC=CC(=O)C3=C1
InChIInChI=1S/C17H20O3/c1-19-15-10-13-14(18)8-5-7-12-6-3-4-9-17(12,13)11-16(15)20-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3
InChIKeyOMGUPKRBGOGOKC-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one?
The IUPAC name of 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one (CID 54157758) is 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one.
What is the SMILES notation for 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one?
The canonical SMILES for 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one is COC1=C(OC)CC23CCCCC2=CC=CC(=O)C3=C1.
What is the InChIKey of 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one?
The InChIKey is OMGUPKRBGOGOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-19-15-10-13-14(18)8-5-7-12-6-3-4-9-17(12,13)11-16(15)20-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3.
What are the key properties of 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one?
3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one has a molecular weight of 272.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-7-one is sourced from PubChem (CID 54157758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).