(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid

C6H10O7 — CID 10198044

IUPAC(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
SMILESO=C(O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m0/s1
InChIKeyVBUYCZFBVCCYFD-YVZJFKFKSA-N
MW194.14 g/mol
LogP-3.28
Rot. Bonds5

About (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid

(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid (PubChem CID 10198044) has the molecular formula C6H10O7 and a molecular weight of 194.14 g/mol. Its IUPAC name is (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid.

Molecular Properties

Compound Name(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
PubChem CID10198044
Molecular FormulaC6H10O7
Molecular Weight194.14 g/mol
Exact Mass194.04
IUPAC Name(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
SMILESO=C(O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m0/s1
InChIKeyVBUYCZFBVCCYFD-YVZJFKFKSA-N
XLogP-3.28
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-3.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
CID 131879322
CID 131879322
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501
3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal
CID 160852759
(3R)-3,4,5-trihydroxy-2-oxopentanoic acid
CID 123252799
(3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid
CID 87684967
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 5460056
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 90794212
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 23666384

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid?
The IUPAC name of (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid (CID 10198044) is (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid.
What is the SMILES notation for (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid?
The canonical SMILES for (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid is O=C(O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid?
The InChIKey is VBUYCZFBVCCYFD-YVZJFKFKSA-N. The full InChI is InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m0/s1.
What are the key properties of (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid?
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid has a molecular weight of 194.14 g/mol, XLogP of -3.28, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid is sourced from PubChem (CID 10198044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).