(4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid

C8H12O7 — CID 135128683

IUPAC(4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid
SMILESCC(C)(C(=O)O)C(=O)[C@@H](O)C(O)C(=O)O
InChIInChI=1S/C8H12O7/c1-8(2,7(14)15)5(11)3(9)4(10)6(12)13/h3-4,9-10H,1-2H3,(H,12,13)(H,14,15)/t3-,4?/m0/s1
InChIKeyUTOFUNYUYUSKSB-WUCPZUCCSA-N
MW220.18 g/mol
LogP-1.53
Rot. Bonds5

About (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid

(4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid (PubChem CID 135128683) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid.

Molecular Properties

Compound Name(4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid
PubChem CID135128683
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name(4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid
SMILESCC(C)(C(=O)O)C(=O)[C@@H](O)C(O)C(=O)O
InChIInChI=1S/C8H12O7/c1-8(2,7(14)15)5(11)3(9)4(10)6(12)13/h3-4,9-10H,1-2H3,(H,12,13)(H,14,15)/t3-,4?/m0/s1
InChIKeyUTOFUNYUYUSKSB-WUCPZUCCSA-N
XLogP-1.53
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid 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

2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
CID 175721627
CID 175721627
CID 88745910
CID 88745910
2,3-dihydroxybutanedioic acid;iron(2+)
CID 3083786
(2R,3S)-2,3-dihydroxybutanedioic acid;zinc
CID 175911129
2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid
CID 57059945
2,3-dihydroxybutanedioic acid;bis(oxovanadium)
CID 174653696
sodium;boranuide;2,3-dihydroxybutanedioic acid
CID 175293038
copper;2,3-dihydroxybutanedioic acid;zirconium
CID 174738764
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726

Frequently Asked Questions

What is the IUPAC name of (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid?
The IUPAC name of (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid (CID 135128683) is (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid.
What is the SMILES notation for (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid?
The canonical SMILES for (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid is CC(C)(C(=O)O)C(=O)[C@@H](O)C(O)C(=O)O.
What is the InChIKey of (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid?
The InChIKey is UTOFUNYUYUSKSB-WUCPZUCCSA-N. The full InChI is InChI=1S/C8H12O7/c1-8(2,7(14)15)5(11)3(9)4(10)6(12)13/h3-4,9-10H,1-2H3,(H,12,13)(H,14,15)/t3-,4?/m0/s1.
What are the key properties of (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid?
(4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid has a molecular weight of 220.18 g/mol, XLogP of -1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid is sourced from PubChem (CID 135128683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).