(3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione

C13H15BrO7 — CID 54052070

IUPAC(3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione
SMILESO=C(C(=O)[C@@](O)(Br)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C13H15BrO7/c14-13(21,12(20)10(18)8(16)6-15)11(19)9(17)7-4-2-1-3-5-7/h1-5,8,10,12,15-16,18,20-21H,6H2/t8-,10-,12+,13+/m1/s1
InChIKeyLTPAGMUJUBJDMH-JBYGLJPXSA-N
MW363.16 g/mol
LogP-1.40
Rot. Bonds7

About (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione

(3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione (PubChem CID 54052070) has the molecular formula C13H15BrO7 and a molecular weight of 363.16 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione.

Molecular Properties

Compound Name(3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione
PubChem CID54052070
Molecular FormulaC13H15BrO7
Molecular Weight363.16 g/mol
Exact Mass362.00
IUPAC Name(3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione
SMILESO=C(C(=O)[C@@](O)(Br)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C13H15BrO7/c14-13(21,12(20)10(18)8(16)6-15)11(19)9(17)7-4-2-1-3-5-7/h1-5,8,10,12,15-16,18,20-21H,6H2/t8-,10-,12+,13+/m1/s1
InChIKeyLTPAGMUJUBJDMH-JBYGLJPXSA-N
XLogP-1.40
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione with MolForge

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Related Compounds

benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
(2R,3S,4R,5R)-2-benzyl-2,3,4,5,6-pentahydroxyhexanamide
CID 149252911
6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol
CID 174554505
benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160746741
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
3-hydroxy-3-methyl-1-phenylbutane-1,2-dione
CID 125490903
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid
CID 174699065
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
CID 174304395

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione?
The IUPAC name of (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione (CID 54052070) is (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione.
What is the SMILES notation for (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione?
The canonical SMILES for (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione is O=C(C(=O)[C@@](O)(Br)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1.
What is the InChIKey of (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione?
The InChIKey is LTPAGMUJUBJDMH-JBYGLJPXSA-N. The full InChI is InChI=1S/C13H15BrO7/c14-13(21,12(20)10(18)8(16)6-15)11(19)9(17)7-4-2-1-3-5-7/h1-5,8,10,12,15-16,18,20-21H,6H2/t8-,10-,12+,13+/m1/s1.
What are the key properties of (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione?
(3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione has a molecular weight of 363.16 g/mol, XLogP of -1.40, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione is sourced from PubChem (CID 54052070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).