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

C6H12O6 — CID 101274261

IUPAC(3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
SMILES[2H]C([2H])(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1/i1D2
InChIKeyBJHIKXHVCXFQLS-NDOHPCALSA-N
MW182.17 g/mol
LogP-3.38
Rot. Bonds5

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

(3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 101274261) has the molecular formula C6H12O6 and a molecular weight of 182.17 g/mol. Its IUPAC name is (3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID101274261
Molecular FormulaC6H12O6
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Name(3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
SMILES[2H]C([2H])(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1/i1D2
InChIKeyBJHIKXHVCXFQLS-NDOHPCALSA-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 ≤ 500182.17
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
(3R,4S,5S)-1,3,4,5-tetrahydroxyoctan-2-one
CID 10375309
(3S,4R,5R)-1,1-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 140851906
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87789645
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one (CID 101274261) is (3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one is [2H]C([2H])(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is BJHIKXHVCXFQLS-NDOHPCALSA-N. The full InChI is InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1/i1D2.
What are the key properties of (3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one?
(3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 182.17 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 (3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 101274261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).