4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one

C18H20O4 — CID 770819

IUPAC4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
SMILESCCc1cc(=O)oc2c(C)c(O[C@H]3CCCCC3=O)ccc12
InChIInChI=1S/C18H20O4/c1-3-12-10-17(20)22-18-11(2)15(9-8-13(12)18)21-16-7-5-4-6-14(16)19/h8-10,16H,3-7H2,1-2H3/t16-/m0/s1
InChIKeyCJQNLVBORGTWFJ-INIZCTEOSA-N
MW300.35 g/mol
LogP3.55
Rot. Bonds3

About 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one

4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one (PubChem CID 770819) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one.

Molecular Properties

Compound Name4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
PubChem CID770819
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
SMILESCCc1cc(=O)oc2c(C)c(O[C@H]3CCCCC3=O)ccc12
InChIInChI=1S/C18H20O4/c1-3-12-10-17(20)22-18-11(2)15(9-8-13(12)18)21-16-7-5-4-6-14(16)19/h8-10,16H,3-7H2,1-2H3/t16-/m0/s1
InChIKeyCJQNLVBORGTWFJ-INIZCTEOSA-N
XLogP3.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-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 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one?
The IUPAC name of 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one (CID 770819) is 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one.
What is the SMILES notation for 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one?
The canonical SMILES for 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one is CCc1cc(=O)oc2c(C)c(O[C@H]3CCCCC3=O)ccc12.
What is the InChIKey of 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one?
The InChIKey is CJQNLVBORGTWFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-12-10-17(20)22-18-11(2)15(9-8-13(12)18)21-16-7-5-4-6-14(16)19/h8-10,16H,3-7H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one?
4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one has a molecular weight of 300.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one is sourced from PubChem (CID 770819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).