(4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid

C6H8O7 — CID 56991692

IUPAC(4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
SMILESO=C(O)C(=O)C(=O)[C@H](O)C(O)CO
InChIInChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2?,3-/m1/s1
InChIKeyGJQWCDSAOUMKSE-ZJRLKYRESA-N
MW192.12 g/mol
LogP-3.08
Rot. Bonds5

About (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid

(4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid (PubChem CID 56991692) has the molecular formula C6H8O7 and a molecular weight of 192.12 g/mol. Its IUPAC name is (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid.

Molecular Properties

Compound Name(4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
PubChem CID56991692
Molecular FormulaC6H8O7
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name(4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
SMILESO=C(O)C(=O)C(=O)[C@H](O)C(O)CO
InChIInChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2?,3-/m1/s1
InChIKeyGJQWCDSAOUMKSE-ZJRLKYRESA-N
XLogP-3.08
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-3.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
CID 131879322
CID 131879322
(3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide
CID 54377470
(E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one
CID 142665515
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716

Frequently Asked Questions

What is the IUPAC name of (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid?
The IUPAC name of (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid (CID 56991692) is (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid.
What is the SMILES notation for (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid?
The canonical SMILES for (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid is O=C(O)C(=O)C(=O)[C@H](O)C(O)CO.
What is the InChIKey of (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid?
The InChIKey is GJQWCDSAOUMKSE-ZJRLKYRESA-N. The full InChI is InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2?,3-/m1/s1.
What are the key properties of (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid?
(4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid has a molecular weight of 192.12 g/mol, XLogP of -3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid is sourced from PubChem (CID 56991692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).