(5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione

C17H22O6 — CID 141484167

IUPAC(5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione
SMILESCC(=O)C(=O)C[C@](O)(C(C)=O)[C@@](O)(Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C17H22O6/c1-11(18)15(21)10-17(23,13(3)20)16(22,12(2)19)9-14-7-5-4-6-8-14/h4-8,12,19,22-23H,9-10H2,1-3H3/t12-,16-,17+/m1/s1
InChIKeyIRWGQNNOQWUNLG-JLZZUVOBSA-N
MW322.36 g/mol
LogP0.21
Rot. Bonds8

About (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione

(5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione (PubChem CID 141484167) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione.

Molecular Properties

Compound Name(5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione
PubChem CID141484167
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione
SMILESCC(=O)C(=O)C[C@](O)(C(C)=O)[C@@](O)(Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C17H22O6/c1-11(18)15(21)10-17(23,13(3)20)16(22,12(2)19)9-14-7-5-4-6-8-14/h4-8,12,19,22-23H,9-10H2,1-3H3/t12-,16-,17+/m1/s1
InChIKeyIRWGQNNOQWUNLG-JLZZUVOBSA-N
XLogP0.21
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol
CID 10922116
2-amino-1-phenylbutane-2,3-diol
CID 175388454
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
4-hydroxy-2-methyl-1,2-diphenylpentan-3-one
CID 174770449
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione?
The IUPAC name of (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione (CID 141484167) is (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione.
What is the SMILES notation for (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione?
The canonical SMILES for (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione is CC(=O)C(=O)C[C@](O)(C(C)=O)[C@@](O)(Cc1ccccc1)[C@@H](C)O.
What is the InChIKey of (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione?
The InChIKey is IRWGQNNOQWUNLG-JLZZUVOBSA-N. The full InChI is InChI=1S/C17H22O6/c1-11(18)15(21)10-17(23,13(3)20)16(22,12(2)19)9-14-7-5-4-6-8-14/h4-8,12,19,22-23H,9-10H2,1-3H3/t12-,16-,17+/m1/s1.
What are the key properties of (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione?
(5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione has a molecular weight of 322.36 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R,3R)-2,3-dihydroxy-1-phenylbutan-2-yl]-5-hydroxyheptane-2,3,6-trione is sourced from PubChem (CID 141484167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).