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

C6H12O7 — CID 150795410

IUPAC(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
SMILESO=C(C(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,6-10,12-13H,1H2/t2-,3-,4+/m1/s1
InChIKeyKESPVIUMXXSGKL-JJYYJPOSSA-N
MW196.16 g/mol
LogP-4.06
Rot. Bonds5

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

(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one (PubChem CID 150795410) has the molecular formula C6H12O7 and a molecular weight of 196.16 g/mol. Its IUPAC name is (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
PubChem CID150795410
Molecular FormulaC6H12O7
Molecular Weight196.16 g/mol
Exact Mass196.06
IUPAC Name(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
SMILESO=C(C(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,6-10,12-13H,1H2/t2-,3-,4+/m1/s1
InChIKeyKESPVIUMXXSGKL-JJYYJPOSSA-N
XLogP-4.06
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500196.16
LogP ≤ 5-4.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one with MolForge

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Related Compounds

(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(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
(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
CID 141162248
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 5460056
(5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one
CID 91559405
(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
CID 141070842

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one (CID 150795410) is (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one is O=C(C(O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one?
The InChIKey is KESPVIUMXXSGKL-JJYYJPOSSA-N. The full InChI is InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,6-10,12-13H,1H2/t2-,3-,4+/m1/s1.
What are the key properties of (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one?
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one has a molecular weight of 196.16 g/mol, XLogP of -4.06, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one is sourced from PubChem (CID 150795410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).