(2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol

C12H26O4 — CID 89370088

IUPAC(2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol
SMILESCO[C@@H]([C@H](O)CO)C(C)(C)OCC(C)(C)C
InChIInChI=1S/C12H26O4/c1-11(2,3)8-16-12(4,5)10(15-6)9(14)7-13/h9-10,13-14H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyXKWBNBSUXAMFSJ-ZJUUUORDSA-N
MW234.34 g/mol
LogP1.20
Rot. Bonds6

About (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol

(2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol (PubChem CID 89370088) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol
PubChem CID89370088
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Name(2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol
SMILESCO[C@@H]([C@H](O)CO)C(C)(C)OCC(C)(C)C
InChIInChI=1S/C12H26O4/c1-11(2,3)8-16-12(4,5)10(15-6)9(14)7-13/h9-10,13-14H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyXKWBNBSUXAMFSJ-ZJUUUORDSA-N
XLogP1.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol?
The IUPAC name of (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol (CID 89370088) is (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol.
What is the SMILES notation for (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol?
The canonical SMILES for (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol is CO[C@@H]([C@H](O)CO)C(C)(C)OCC(C)(C)C.
What is the InChIKey of (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol?
The InChIKey is XKWBNBSUXAMFSJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H26O4/c1-11(2,3)8-16-12(4,5)10(15-6)9(14)7-13/h9-10,13-14H,7-8H2,1-6H3/t9-,10+/m1/s1.
What are the key properties of (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol?
(2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol has a molecular weight of 234.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol is sourced from PubChem (CID 89370088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).