(2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate

C12H26O7S — CID 169323696

IUPAC(2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate
SMILESCC(C)(CO)C(O)COS(=O)(=O)CC(O)C(C)(C)CO
InChIInChI=1S/C12H26O7S/c1-11(2,7-13)9(15)5-19-20(17,18)6-10(16)12(3,4)8-14/h9-10,13-16H,5-8H2,1-4H3
InChIKeyZBZQHMSEDICLHK-UHFFFAOYSA-N
MW314.40 g/mol
LogP-0.91
Rot. Bonds9

About (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate

(2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate (PubChem CID 169323696) has the molecular formula C12H26O7S and a molecular weight of 314.40 g/mol. Its IUPAC name is (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate.

Molecular Properties

Compound Name(2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate
PubChem CID169323696
Molecular FormulaC12H26O7S
Molecular Weight314.40 g/mol
Exact Mass314.14
IUPAC Name(2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate
SMILESCC(C)(CO)C(O)COS(=O)(=O)CC(O)C(C)(C)CO
InChIInChI=1S/C12H26O7S/c1-11(2,7-13)9(15)5-19-20(17,18)6-10(16)12(3,4)8-14/h9-10,13-16H,5-8H2,1-4H3
InChIKeyZBZQHMSEDICLHK-UHFFFAOYSA-N
XLogP-0.91
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate 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

lithium (3R)-3,5-dihydroxy-4,4-dimethylpentanoate
CID 23703538
lithium 2,4-dihydroxy-3,3-dimethylbutanoate
CID 23668631
2,2-dimethylheptane-1,3-diol
CID 57266054
ethyl 2-hydroxypropane-1-sulfonate
CID 87391609
(3S)-2,2-dimethylhex-5-ene-1,3-diol
CID 53235915
potassium;hydride;2-methylpropyl 2-methylpropane-1-sulfonate
CID 175022763
(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate
CID 168838894
CID 131881947
CID 131881947
2,4-dihydroxy-3,3-dimethylbutanoate
CID 3283973
(3S)-2,2,4,4-tetramethylpentane-1,3-diol
CID 59590927
2,2-dimethylbutane-1,3-diol;methane
CID 158054850
bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate
CID 75586509

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate?
The IUPAC name of (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate (CID 169323696) is (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate.
What is the SMILES notation for (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate?
The canonical SMILES for (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate is CC(C)(CO)C(O)COS(=O)(=O)CC(O)C(C)(C)CO.
What is the InChIKey of (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate?
The InChIKey is ZBZQHMSEDICLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O7S/c1-11(2,7-13)9(15)5-19-20(17,18)6-10(16)12(3,4)8-14/h9-10,13-16H,5-8H2,1-4H3.
What are the key properties of (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate?
(2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate has a molecular weight of 314.40 g/mol, XLogP of -0.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-3,3-dimethylbutyl) 2,4-dihydroxy-3,3-dimethylbutane-1-sulfonate is sourced from PubChem (CID 169323696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).