(3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione

C21H20O8 — CID 141228863

IUPAC(3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione
SMILESCC(=O)C(=O)[C@H](O)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C21H20O8/c1-12(22)15(23)19(27)21(29,18(26)14-10-6-3-7-11-14)20(28)17(25)16(24)13-8-4-2-5-9-13/h2-11,17,19-20,25,27-29H,1H3/t17?,19-,20+,21-/m0/s1
InChIKeySDHOKLSGAUFWTO-KRIYCRJKSA-N
MW400.38 g/mol
LogP-0.28
Rot. Bonds9

About (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione

(3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione (PubChem CID 141228863) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione.

Molecular Properties

Compound Name(3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione
PubChem CID141228863
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name(3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione
SMILESCC(=O)C(=O)[C@H](O)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C21H20O8/c1-12(22)15(23)19(27)21(29,18(26)14-10-6-3-7-11-14)20(28)17(25)16(24)13-8-4-2-5-9-13/h2-11,17,19-20,25,27-29H,1H3/t17?,19-,20+,21-/m0/s1
InChIKeySDHOKLSGAUFWTO-KRIYCRJKSA-N
XLogP-0.28
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal
CID 175024375
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
(2R,3R)-2,3-dihydroxy-4-methyl-1-phenylpentan-1-one
CID 134995688
2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 10513528
2,3,4,4-tetrahydroxy-1-phenylbutan-1-one
CID 66852156
(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
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
2,3-dihydroxy-4-methyl-1,2-diphenylpentan-1-one
CID 14433421
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
(2S)-2-(hydroxyamino)-1,2-diphenylethanone
CID 7016003
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione?
The IUPAC name of (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione (CID 141228863) is (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione.
What is the SMILES notation for (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione?
The canonical SMILES for (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione is CC(=O)C(=O)[C@H](O)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(O)C(=O)c1ccccc1.
What is the InChIKey of (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione?
The InChIKey is SDHOKLSGAUFWTO-KRIYCRJKSA-N. The full InChI is InChI=1S/C21H20O8/c1-12(22)15(23)19(27)21(29,18(26)14-10-6-3-7-11-14)20(28)17(25)16(24)13-8-4-2-5-9-13/h2-11,17,19-20,25,27-29H,1H3/t17?,19-,20+,21-/m0/s1.
What are the key properties of (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione?
(3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione has a molecular weight of 400.38 g/mol, XLogP of -0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-benzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione is sourced from PubChem (CID 141228863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).