3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one

C23H28O6S — CID 58143893

IUPAC3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
SMILESCC(=O)c1cc2cc(CC(=O)C3CCC(CS(=O)(=O)C(C)C)CC3)ccc2oc1=O
InChIInChI=1S/C23H28O6S/c1-14(2)30(27,28)13-16-4-7-18(8-5-16)21(25)11-17-6-9-22-19(10-17)12-20(15(3)24)23(26)29-22/h6,9-10,12,14,16,18H,4-5,7-8,11,13H2,1-3H3
InChIKeyVMJVISMWAICRMO-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.74
Rot. Bonds7

About 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one

3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one (PubChem CID 58143893) has the molecular formula C23H28O6S and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one.

Molecular Properties

Compound Name3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
PubChem CID58143893
Molecular FormulaC23H28O6S
Molecular Weight432.54 g/mol
Exact Mass432.16
IUPAC Name3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
SMILESCC(=O)c1cc2cc(CC(=O)C3CCC(CS(=O)(=O)C(C)C)CC3)ccc2oc1=O
InChIInChI=1S/C23H28O6S/c1-14(2)30(27,28)13-16-4-7-18(8-5-16)21(25)11-17-6-9-22-19(10-17)12-20(15(3)24)23(26)29-22/h6,9-10,12,14,16,18H,4-5,7-8,11,13H2,1-3H3
InChIKeyVMJVISMWAICRMO-UHFFFAOYSA-N
XLogP3.74
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145056
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 58145372
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145744
3-acetyl-6-[2-[4-(propan-2-ylsulfanylmethyl)phenyl]ethyl]chromen-2-one
CID 59545602
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone
CID 58145488
1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone
CID 58145116
2-(9H-fluoren-9-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145395
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one?
The IUPAC name of 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one (CID 58143893) is 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one.
What is the SMILES notation for 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one?
The canonical SMILES for 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one is CC(=O)c1cc2cc(CC(=O)C3CCC(CS(=O)(=O)C(C)C)CC3)ccc2oc1=O.
What is the InChIKey of 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one?
The InChIKey is VMJVISMWAICRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6S/c1-14(2)30(27,28)13-16-4-7-18(8-5-16)21(25)11-17-6-9-22-19(10-17)12-20(15(3)24)23(26)29-22/h6,9-10,12,14,16,18H,4-5,7-8,11,13H2,1-3H3.
What are the key properties of 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one?
3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one has a molecular weight of 432.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one is sourced from PubChem (CID 58143893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).