13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one

C17H20O3 — CID 623410

IUPAC13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
SMILESCOc1cc2c(cc1OC)C1=CC(=O)CCC1CCC2
InChIInChI=1S/C17H20O3/c1-19-16-8-12-5-3-4-11-6-7-13(18)9-14(11)15(12)10-17(16)20-2/h8-11H,3-7H2,1-2H3
InChIKeyRNNSHWYBPBHPIW-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.40
Rot. Bonds2

About 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one

13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one (PubChem CID 623410) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one.

Molecular Properties

Compound Name13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
PubChem CID623410
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
SMILESCOc1cc2c(cc1OC)C1=CC(=O)CCC1CCC2
InChIInChI=1S/C17H20O3/c1-19-16-8-12-5-3-4-11-6-7-13(18)9-14(11)15(12)10-17(16)20-2/h8-11H,3-7H2,1-2H3
InChIKeyRNNSHWYBPBHPIW-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one?
The IUPAC name of 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one (CID 623410) is 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one.
What is the SMILES notation for 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one?
The canonical SMILES for 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one is COc1cc2c(cc1OC)C1=CC(=O)CCC1CCC2.
What is the InChIKey of 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one?
The InChIKey is RNNSHWYBPBHPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-19-16-8-12-5-3-4-11-6-7-13(18)9-14(11)15(12)10-17(16)20-2/h8-11H,3-7H2,1-2H3.
What are the key properties of 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one?
13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one has a molecular weight of 272.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one is sourced from PubChem (CID 623410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).