6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C19H20O4 — CID 2888594

IUPAC6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1c(OC2CCCCC2=O)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C19H20O4/c1-11-16(22-17-8-3-2-7-15(17)20)10-9-13-12-5-4-6-14(12)19(21)23-18(11)13/h9-10,17H,2-8H2,1H3
InChIKeyQKNLUNQORGYTNX-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.48
Rot. Bonds2

About 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 2888594) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID2888594
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1c(OC2CCCCC2=O)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C19H20O4/c1-11-16(22-17-8-3-2-7-15(17)20)10-9-13-12-5-4-6-14(12)19(21)23-18(11)13/h9-10,17H,2-8H2,1H3
InChIKeyQKNLUNQORGYTNX-UHFFFAOYSA-N
XLogP3.48
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 2888594) is 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1c(OC2CCCCC2=O)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is QKNLUNQORGYTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-11-16(22-17-8-3-2-7-15(17)20)10-9-13-12-5-4-6-14(12)19(21)23-18(11)13/h9-10,17H,2-8H2,1H3.
What are the key properties of 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 312.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 2888594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).