(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one

C6H12O6 — CID 165412964

IUPAC(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one
SMILES[2H][13C]([2H])(O)[13C](=O)[13C@@]([2H])(O)[13C@]([2H])(O)[13C@]([2H])(O)[13C]([2H])([2H])O
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/i1+1D2,2+1D2,3+1D,4+1,5+1D,6+1D
InChIKeyBJHIKXHVCXFQLS-ANDRLTSPSA-N
MW193.15 g/mol
LogP-3.38
Rot. Bonds5

About (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one

(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one (PubChem CID 165412964) has the molecular formula C6H12O6 and a molecular weight of 193.15 g/mol. Its IUPAC name is (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one
PubChem CID165412964
Molecular FormulaC6H12O6
Molecular Weight193.15 g/mol
Exact Mass193.13
IUPAC Name(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one
SMILES[2H][13C]([2H])(O)[13C](=O)[13C@@]([2H])(O)[13C@]([2H])(O)[13C@]([2H])(O)[13C]([2H])([2H])O
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/i1+1D2,2+1D2,3+1D,4+1,5+1D,6+1D
InChIKeyBJHIKXHVCXFQLS-ANDRLTSPSA-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 ≤ 500193.15
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one with MolForge

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Related Compounds

(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one
CID 165412966
(3S,4R,5R)-1,1-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 140851906
(2S,3S)-1,1,2,3-tetradeuterio(2,3-13C2)propane-1,2,3-triol
CID 91199623
(3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 101274261
1,1,2,3,3,3-hexadeuteriopropane-1,2-diol
CID 71309005
(2R,3S,4R,5R)-4,5-dideuterio-2,3,4,5,6-pentahydroxyhexanal
CID 131879680
(3S)-5-fluoro-1,3,4-trihydroxypentan-2-one
CID 130737250
(3R)-2,2,3-trideuterio-3-hydroxybutanedioic acid
CID 101429368
(3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one
CID 141169470
(2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane
CID 160698889
(2S)-1,1-dideuterio(213C)propane-1,2,3-triol;(2R)-1,1-dideuterio(213C)propane-1,2,3-triol;methane;sulfane
CID 160698888
4-ethyl-1,3-dihydroxyhexan-2-one
CID 174421327

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one?
The IUPAC name of (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one (CID 165412964) is (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one?
The canonical SMILES for (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one is [2H][13C]([2H])(O)[13C](=O)[13C@@]([2H])(O)[13C@]([2H])(O)[13C@]([2H])(O)[13C]([2H])([2H])O.
What is the InChIKey of (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one?
The InChIKey is BJHIKXHVCXFQLS-ANDRLTSPSA-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/i1+1D2,2+1D2,3+1D,4+1,5+1D,6+1D.
What are the key properties of (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one?
(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one has a molecular weight of 193.15 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)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one is sourced from PubChem (CID 165412964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).