1,3,4,5,6-pentahydroxyhexan-2-one

C30H60O30 — CID 174437869

IUPAC1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO
InChIInChI=1S/5C6H12O6/c5*7-1-3(9)5(11)6(12)4(10)2-8/h5*3,5-9,11-12H,1-2H2
InChIKeyWYXGMWKCVYLRFD-UHFFFAOYSA-N
MW900.78 g/mol
LogP-16.89
Rot. Bonds25

About 1,3,4,5,6-pentahydroxyhexan-2-one

1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 174437869) has the molecular formula C30H60O30 and a molecular weight of 900.78 g/mol. Its IUPAC name is 1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID174437869
Molecular FormulaC30H60O30
Molecular Weight900.78 g/mol
Exact Mass900.32
IUPAC Name1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO
InChIInChI=1S/5C6H12O6/c5*7-1-3(9)5(11)6(12)4(10)2-8/h5*3,5-9,11-12H,1-2H2
InChIKeyWYXGMWKCVYLRFD-UHFFFAOYSA-N
XLogP-16.89
TPSA591.10 Ų
H-Bond Donors25
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.78
LogP ≤ 5-16.89
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1030

Analyze 1,3,4,5,6-pentahydroxyhexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174485633
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of 1,3,4,5,6-pentahydroxyhexan-2-one (CID 174437869) is 1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for 1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for 1,3,4,5,6-pentahydroxyhexan-2-one is O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)C(O)C(O)CO.
What is the InChIKey of 1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is WYXGMWKCVYLRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/5C6H12O6/c5*7-1-3(9)5(11)6(12)4(10)2-8/h5*3,5-9,11-12H,1-2H2.
What are the key properties of 1,3,4,5,6-pentahydroxyhexan-2-one?
1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 900.78 g/mol, XLogP of -16.89, 25 rotatable bonds, 25 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 174437869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).