3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal

C20H20O7 — CID 175024375

IUPAC3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal
SMILESCC(O)(C=O)C(O)(C(=O)c1ccccc1)C(O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C20H20O7/c1-19(26,12-21)20(27,17(24)14-10-6-3-7-11-14)18(25)16(23)15(22)13-8-4-2-5-9-13/h2-12,16,18,23,25-27H,1H3
InChIKeyIZRHDSFLPBFRTR-UHFFFAOYSA-N
MW372.37 g/mol
LogP0.16
Rot. Bonds8

About 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal

3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal (PubChem CID 175024375) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal.

Molecular Properties

Compound Name3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal
PubChem CID175024375
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal
SMILESCC(O)(C=O)C(O)(C(=O)c1ccccc1)C(O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C20H20O7/c1-19(26,12-21)20(27,17(24)14-10-6-3-7-11-14)18(25)16(23)15(22)13-8-4-2-5-9-13/h2-12,16,18,23,25-27H,1H3
InChIKeyIZRHDSFLPBFRTR-UHFFFAOYSA-N
XLogP0.16
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione
CID 141228863
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
(2R,3R)-2,3-dihydroxy-4-methyl-1-phenylpentan-1-one
CID 134995688
(2R)-2-hydroxy-3,3-dimethyl-1-phenylpent-4-en-1-one
CID 134993286
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2,3,4,4-tetrahydroxy-1-phenylbutan-1-one
CID 66852156
2-hydroxy-3-oxo-2,3-diphenylpropanal
CID 87459670
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal
CID 87741690
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal?
The IUPAC name of 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal (CID 175024375) is 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal.
What is the SMILES notation for 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal?
The canonical SMILES for 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal is CC(O)(C=O)C(O)(C(=O)c1ccccc1)C(O)C(O)C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal?
The InChIKey is IZRHDSFLPBFRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-19(26,12-21)20(27,17(24)14-10-6-3-7-11-14)18(25)16(23)15(22)13-8-4-2-5-9-13/h2-12,16,18,23,25-27H,1H3.
What are the key properties of 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal?
3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal has a molecular weight of 372.37 g/mol, XLogP of 0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal is sourced from PubChem (CID 175024375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).