1,3,3,4,6-pentahydroxyhexan-2-one

C6H12O6 — CID 91546410

IUPAC1,3,3,4,6-pentahydroxyhexan-2-one
SMILESO=C(CO)C(O)(O)C(O)CCO
InChIInChI=1S/C6H12O6/c7-2-1-4(9)6(11,12)5(10)3-8/h4,7-9,11-12H,1-3H2
InChIKeyQUWKMMMGTDQMDH-UHFFFAOYSA-N
MW180.16 g/mol
LogP-3.03
Rot. Bonds5

About 1,3,3,4,6-pentahydroxyhexan-2-one

1,3,3,4,6-pentahydroxyhexan-2-one (PubChem CID 91546410) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is 1,3,3,4,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name1,3,3,4,6-pentahydroxyhexan-2-one
PubChem CID91546410
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name1,3,3,4,6-pentahydroxyhexan-2-one
SMILESO=C(CO)C(O)(O)C(O)CCO
InChIInChI=1S/C6H12O6/c7-2-1-4(9)6(11,12)5(10)3-8/h4,7-9,11-12H,1-3H2
InChIKeyQUWKMMMGTDQMDH-UHFFFAOYSA-N
XLogP-3.03
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 ≤ 5-3.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,6-pentahydroxyhexan-2-one?
The IUPAC name of 1,3,3,4,6-pentahydroxyhexan-2-one (CID 91546410) is 1,3,3,4,6-pentahydroxyhexan-2-one.
What is the SMILES notation for 1,3,3,4,6-pentahydroxyhexan-2-one?
The canonical SMILES for 1,3,3,4,6-pentahydroxyhexan-2-one is O=C(CO)C(O)(O)C(O)CCO.
What is the InChIKey of 1,3,3,4,6-pentahydroxyhexan-2-one?
The InChIKey is QUWKMMMGTDQMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6/c7-2-1-4(9)6(11,12)5(10)3-8/h4,7-9,11-12H,1-3H2.
What are the key properties of 1,3,3,4,6-pentahydroxyhexan-2-one?
1,3,3,4,6-pentahydroxyhexan-2-one has a molecular weight of 180.16 g/mol, XLogP of -3.03, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 91546410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).