(2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one

C6H12O6 — CID 18392540

IUPAC(2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one
SMILESO=C([C@H](O)CO)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1
InChIKeyDWJZKGYQNOQQEZ-VPENINKCSA-N
MW180.16 g/mol
LogP-3.38
Rot. Bonds5

About (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one

(2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one (PubChem CID 18392540) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one.

Molecular Properties

Compound Name(2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one
PubChem CID18392540
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name(2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one
SMILESO=C([C@H](O)CO)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1
InChIKeyDWJZKGYQNOQQEZ-VPENINKCSA-N
XLogP-3.38
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one?
The IUPAC name of (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one (CID 18392540) is (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one.
What is the SMILES notation for (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one?
The canonical SMILES for (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one is O=C([C@H](O)CO)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one?
The InChIKey is DWJZKGYQNOQQEZ-VPENINKCSA-N. The full InChI is InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1.
What are the key properties of (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one?
(2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one has a molecular weight of 180.16 g/mol, XLogP of -3.38, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one is sourced from PubChem (CID 18392540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).