3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one

C14H14O6 — CID 57100498

IUPAC3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one
SMILESCC1(O)C=C(C(=O)c2ccccc2)C(O)(O)C(=O)C1O
InChIInChI=1S/C14H14O6/c1-13(18)7-9(14(19,20)12(17)11(13)16)10(15)8-5-3-2-4-6-8/h2-7,11,16,18-20H,1H3
InChIKeyYCICBRSZDLKBEJ-UHFFFAOYSA-N
MW278.26 g/mol
LogP-0.83
Rot. Bonds2

About 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one

3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one (PubChem CID 57100498) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one.

Molecular Properties

Compound Name3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one
PubChem CID57100498
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one
SMILESCC1(O)C=C(C(=O)c2ccccc2)C(O)(O)C(=O)C1O
InChIInChI=1S/C14H14O6/c1-13(18)7-9(14(19,20)12(17)11(13)16)10(15)8-5-3-2-4-6-8/h2-7,11,16,18-20H,1H3
InChIKeyYCICBRSZDLKBEJ-UHFFFAOYSA-N
XLogP-0.83
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
3,5-dibenzoyl-2,5,6,6-tetrahydroxycyclohex-3-en-1-one
CID 57187330
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
(1S,5R)-7-benzoyl-1,4,4,5-tetramethyl-3-oxa-8-azabicyclo[3.2.1]oct-6-en-2-one
CID 10541126
acetic acid;diphenylmethanone;hydrate
CID 161284686
2,2-dimethylpropane;diphenylmethanone
CID 159191976
diphenylmethanone;hydron;fluoride
CID 21465824
magnesium;diphenylmethanone;hydride
CID 175114327

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one?
The IUPAC name of 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one (CID 57100498) is 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one.
What is the SMILES notation for 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one?
The canonical SMILES for 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one is CC1(O)C=C(C(=O)c2ccccc2)C(O)(O)C(=O)C1O.
What is the InChIKey of 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one?
The InChIKey is YCICBRSZDLKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-13(18)7-9(14(19,20)12(17)11(13)16)10(15)8-5-3-2-4-6-8/h2-7,11,16,18-20H,1H3.
What are the key properties of 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one?
3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one has a molecular weight of 278.26 g/mol, XLogP of -0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2,2,5,6-tetrahydroxy-5-methylcyclohex-3-en-1-one is sourced from PubChem (CID 57100498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).