(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one

C10H11BrO4 — CID 11543647

IUPAC(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)c1ccccc1Br
InChIInChI=1S/C10H11BrO4/c11-7-4-2-1-3-6(7)9(14)10(15)8(13)5-12/h1-4,9-10,12,14-15H,5H2/t9-,10-/m1/s1
InChIKeyDYHMQXSIXGIHGO-NXEZZACHSA-N
MW275.10 g/mol
LogP0.40
Rot. Bonds4

About (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one

(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one (PubChem CID 11543647) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one
PubChem CID11543647
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)c1ccccc1Br
InChIInChI=1S/C10H11BrO4/c11-7-4-2-1-3-6(7)9(14)10(15)8(13)5-12/h1-4,9-10,12,14-15H,5H2/t9-,10-/m1/s1
InChIKeyDYHMQXSIXGIHGO-NXEZZACHSA-N
XLogP0.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one
CID 102281218
1-(2-bromophenyl)-1-hydroxybutan-2-one
CID 51032688
(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
CID 150861933
2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid
CID 83043357
2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62398436
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
3-amino-1-(2-bromophenyl)-2-methylpropan-1-ol
CID 60733986
1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one
CID 139755701
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(S)-(2-bromophenyl)-naphthalen-1-ylmethanol
CID 94601935
1-(2-bromophenyl)-1-hydroxybutane-2,3-dione
CID 69126209

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one?
The IUPAC name of (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one (CID 11543647) is (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one.
What is the SMILES notation for (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one?
The canonical SMILES for (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one is O=C(CO)[C@@H](O)[C@H](O)c1ccccc1Br.
What is the InChIKey of (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one?
The InChIKey is DYHMQXSIXGIHGO-NXEZZACHSA-N. The full InChI is InChI=1S/C10H11BrO4/c11-7-4-2-1-3-6(7)9(14)10(15)8(13)5-12/h1-4,9-10,12,14-15H,5H2/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one?
(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one has a molecular weight of 275.10 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one is sourced from PubChem (CID 11543647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).