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

C6H12O6 — CID 165412966

IUPAC(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one
SMILES[2H]OC([2H])([2H])C(=O)[C@@]([2H])(O[2H])[C@]([2H])(O[2H])[C@]([2H])(O[2H])C([2H])([2H])O[2H]
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/i1D2,2D2,3D,5D,6D,7D,8D,9D,11D,12D
InChIKeyBJHIKXHVCXFQLS-ZWXXLTAGSA-N
MW192.23 g/mol
LogP-3.38
Rot. Bonds10

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

(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one (PubChem CID 165412966) has the molecular formula C6H12O6 and a molecular weight of 192.23 g/mol. Its IUPAC name is (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one
PubChem CID165412966
Molecular FormulaC6H12O6
Molecular Weight192.23 g/mol
Exact Mass192.14
IUPAC Name(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one
SMILES[2H]OC([2H])([2H])C(=O)[C@@]([2H])(O[2H])[C@]([2H])(O[2H])[C@]([2H])(O[2H])C([2H])([2H])O[2H]
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/i1D2,2D2,3D,5D,6D,7D,8D,9D,11D,12D
InChIKeyBJHIKXHVCXFQLS-ZWXXLTAGSA-N
XLogP-3.38
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
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-pentadeuteriooxyhexan-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-pentahydroxy(1,2,3,4,5,6-13C6)hexan-2-one
CID 165412964
(3S)-3-amino-3,4,4-trideuteriopentan-2-one
CID 58415750
(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid
CID 25241352
(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
CID 10920571
2-amino-2,3,3-trideuterio-3-phenylpropanoic acid
CID 134866153
1,1,2,3,3,3-hexadeuteriopropane-1,2-diol
CID 71309005
(3S,4R,5R)-1,1-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 140851906
2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid
CID 51037439
(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid
CID 25241075
(2S)-2-amino-5-(carbamoylamino)-4,4-dideuteriopentanoic acid
CID 123785846
(2S)-3-amino-3-deuterio-2-hydroxypropanoic acid
CID 171370857
3,3,4,4-tetradeuterio-2-(1,1,2,2-tetradeuteriopropyl)pentanoic acid
CID 46215393

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-pentadeuteriooxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one (CID 165412966) is (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one is [2H]OC([2H])([2H])C(=O)[C@@]([2H])(O[2H])[C@]([2H])(O[2H])[C@]([2H])(O[2H])C([2H])([2H])O[2H].
What is the InChIKey of (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one?
The InChIKey is BJHIKXHVCXFQLS-ZWXXLTAGSA-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/i1D2,2D2,3D,5D,6D,7D,8D,9D,11D,12D.
What are the key properties of (3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one?
(3S,4R,5R)-1,1,3,4,5,6,6-heptadeuterio-1,3,4,5,6-pentadeuteriooxyhexan-2-one has a molecular weight of 192.23 g/mol, XLogP of -3.38, 10 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-pentadeuteriooxyhexan-2-one is sourced from PubChem (CID 165412966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).