(3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one

C6H12O5 — CID 86641207

IUPAC(3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5+,6-/m0/s1
InChIKeyIXDZFGATLNCIOI-JKUQZMGJSA-N
MW164.16 g/mol
LogP-2.35
Rot. Bonds4

About (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one

(3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one (PubChem CID 86641207) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one
PubChem CID86641207
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name(3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5+,6-/m0/s1
InChIKeyIXDZFGATLNCIOI-JKUQZMGJSA-N
XLogP-2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one (CID 86641207) is (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one is CC(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one?
The InChIKey is IXDZFGATLNCIOI-JKUQZMGJSA-N. The full InChI is InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5+,6-/m0/s1.
What are the key properties of (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one?
(3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one has a molecular weight of 164.16 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 86641207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).