(2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one

C9H18O3 — CID 25018189

IUPAC(2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one
SMILESCC(C)CC(=O)[C@H](C)[C@H](O)CO
InChIInChI=1S/C9H18O3/c1-6(2)4-8(11)7(3)9(12)5-10/h6-7,9-10,12H,4-5H2,1-3H3/t7-,9+/m0/s1
InChIKeyULYFBHCVBWWHIV-IONNQARKSA-N
MW174.24 g/mol
LogP0.59
Rot. Bonds5

About (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one

(2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one (PubChem CID 25018189) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one.

Molecular Properties

Compound Name(2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one
PubChem CID25018189
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one
SMILESCC(C)CC(=O)[C@H](C)[C@H](O)CO
InChIInChI=1S/C9H18O3/c1-6(2)4-8(11)7(3)9(12)5-10/h6-7,9-10,12H,4-5H2,1-3H3/t7-,9+/m0/s1
InChIKeyULYFBHCVBWWHIV-IONNQARKSA-N
XLogP0.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one 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 (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one?
The IUPAC name of (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one (CID 25018189) is (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one.
What is the SMILES notation for (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one?
The canonical SMILES for (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one is CC(C)CC(=O)[C@H](C)[C@H](O)CO.
What is the InChIKey of (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one?
The InChIKey is ULYFBHCVBWWHIV-IONNQARKSA-N. The full InChI is InChI=1S/C9H18O3/c1-6(2)4-8(11)7(3)9(12)5-10/h6-7,9-10,12H,4-5H2,1-3H3/t7-,9+/m0/s1.
What are the key properties of (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one?
(2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one has a molecular weight of 174.24 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one is sourced from PubChem (CID 25018189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).