(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one

C7H14O3 — CID 126670723

IUPAC(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one
SMILESCC[C@@H](CO)[C@H](O)C(C)=O
InChIInChI=1S/C7H14O3/c1-3-6(4-8)7(10)5(2)9/h6-8,10H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyALLTUYQSGASVJX-NKWVEPMBSA-N
MW146.19 g/mol
LogP-0.05
Rot. Bonds4

About (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one

(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one (PubChem CID 126670723) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one
PubChem CID126670723
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one
SMILESCC[C@@H](CO)[C@H](O)C(C)=O
InChIInChI=1S/C7H14O3/c1-3-6(4-8)7(10)5(2)9/h6-8,10H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyALLTUYQSGASVJX-NKWVEPMBSA-N
XLogP-0.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one?
The IUPAC name of (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one (CID 126670723) is (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one?
The canonical SMILES for (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one is CC[C@@H](CO)[C@H](O)C(C)=O.
What is the InChIKey of (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one?
The InChIKey is ALLTUYQSGASVJX-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-6(4-8)7(10)5(2)9/h6-8,10H,3-4H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one?
(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one has a molecular weight of 146.19 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one is sourced from PubChem (CID 126670723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).