(3S,4R)-1,3,4-trihydroxyhexan-2-one

C6H12O4 — CID 11858804

IUPAC(3S,4R)-1,3,4-trihydroxyhexan-2-one
SMILESCC[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H12O4/c1-2-4(8)6(10)5(9)3-7/h4,6-8,10H,2-3H2,1H3/t4-,6+/m1/s1
InChIKeyVLNMULGCQJQMTL-XINAWCOVSA-N
MW148.16 g/mol
LogP-1.32
Rot. Bonds4

About (3S,4R)-1,3,4-trihydroxyhexan-2-one

(3S,4R)-1,3,4-trihydroxyhexan-2-one (PubChem CID 11858804) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is (3S,4R)-1,3,4-trihydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R)-1,3,4-trihydroxyhexan-2-one
PubChem CID11858804
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name(3S,4R)-1,3,4-trihydroxyhexan-2-one
SMILESCC[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H12O4/c1-2-4(8)6(10)5(9)3-7/h4,6-8,10H,2-3H2,1H3/t4-,6+/m1/s1
InChIKeyVLNMULGCQJQMTL-XINAWCOVSA-N
XLogP-1.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,3,4-trihydroxyhexan-2-one?
The IUPAC name of (3S,4R)-1,3,4-trihydroxyhexan-2-one (CID 11858804) is (3S,4R)-1,3,4-trihydroxyhexan-2-one.
What is the SMILES notation for (3S,4R)-1,3,4-trihydroxyhexan-2-one?
The canonical SMILES for (3S,4R)-1,3,4-trihydroxyhexan-2-one is CC[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (3S,4R)-1,3,4-trihydroxyhexan-2-one?
The InChIKey is VLNMULGCQJQMTL-XINAWCOVSA-N. The full InChI is InChI=1S/C6H12O4/c1-2-4(8)6(10)5(9)3-7/h4,6-8,10H,2-3H2,1H3/t4-,6+/m1/s1.
What are the key properties of (3S,4R)-1,3,4-trihydroxyhexan-2-one?
(3S,4R)-1,3,4-trihydroxyhexan-2-one has a molecular weight of 148.16 g/mol, XLogP of -1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,3,4-trihydroxyhexan-2-one is sourced from PubChem (CID 11858804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).