(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one

C10H12O3 — CID 101138777

IUPAC(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C10H12O3/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h2-6,9-10,12-13H,1H3/t9-,10+/m1/s1
InChIKeyRODBOKMERBRPJP-ZJUUUORDSA-N
MW180.20 g/mol
LogP0.67
Rot. Bonds3

About (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one

(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one (PubChem CID 101138777) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
PubChem CID101138777
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C10H12O3/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h2-6,9-10,12-13H,1H3/t9-,10+/m1/s1
InChIKeyRODBOKMERBRPJP-ZJUUUORDSA-N
XLogP0.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2,3-dihydroxy-N,N-dimethyl-3-phenylpropanamide
CID 102048863
1,2-diphenylethane-1,2-diol
CID 159073808
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one
CID 14007047
(3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one
CID 71016776
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
1-iodo-1-phenylpropan-2-one
CID 11322912
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one?
The IUPAC name of (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one (CID 101138777) is (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one.
What is the SMILES notation for (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one?
The canonical SMILES for (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one is CC(=O)[C@@H](O)[C@@H](O)c1ccccc1.
What is the InChIKey of (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one?
The InChIKey is RODBOKMERBRPJP-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h2-6,9-10,12-13H,1H3/t9-,10+/m1/s1.
What are the key properties of (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one?
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one has a molecular weight of 180.20 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one is sourced from PubChem (CID 101138777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).