2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone

C22H24O8 — CID 22895321

IUPAC2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone
SMILESO=C(CC1CCC(CC(=O)c2cc(O)c(O)c(O)c2)CC1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H24O8/c23-15(13-7-17(25)21(29)18(26)8-13)5-11-1-2-12(4-3-11)6-16(24)14-9-19(27)22(30)20(28)10-14/h7-12,25-30H,1-6H2
InChIKeyCJXMEBUPQBGQDB-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.57
Rot. Bonds6

About 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone

2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone (PubChem CID 22895321) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone
PubChem CID22895321
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone
SMILESO=C(CC1CCC(CC(=O)c2cc(O)c(O)c(O)c2)CC1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H24O8/c23-15(13-7-17(25)21(29)18(26)8-13)5-11-1-2-12(4-3-11)6-16(24)14-9-19(27)22(30)20(28)10-14/h7-12,25-30H,1-6H2
InChIKeyCJXMEBUPQBGQDB-UHFFFAOYSA-N
XLogP3.57
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823
2-cyclohexyl-1-(3,4,5-trifluorophenyl)ethanone
CID 62620273
2-cyclopropyl-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 83057486
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
2-cyclopropyl-1-(1,2,3,4-tetrahydroquinoxalin-6-yl)ethanone
CID 174817555
2-cycloheptyl-1-(3,5-dimethoxyphenyl)ethanone
CID 115785355
1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone
CID 116597330
5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 118722295
3,4,5-trihydroxybenzoic acid
CID 370
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone
CID 116609881
1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone
CID 114974728

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone?
The IUPAC name of 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone (CID 22895321) is 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone is O=C(CC1CCC(CC(=O)c2cc(O)c(O)c(O)c2)CC1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone?
The InChIKey is CJXMEBUPQBGQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c23-15(13-7-17(25)21(29)18(26)8-13)5-11-1-2-12(4-3-11)6-16(24)14-9-19(27)22(30)20(28)10-14/h7-12,25-30H,1-6H2.
What are the key properties of 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone?
2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone has a molecular weight of 416.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]cyclohexyl]-1-(3,4,5-trihydroxyphenyl)ethanone is sourced from PubChem (CID 22895321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).