(2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one

C6H12O6 — CID 165412918

IUPAC(2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one
SMILES[2H][13C](=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1/i1+1D
InChIKeyGZCGUPFRVQAUEE-DSMUXQPHSA-N
MW182.15 g/mol
LogP-3.38
Rot. Bonds5

About (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one

(2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one (PubChem CID 165412918) has the molecular formula C6H12O6 and a molecular weight of 182.15 g/mol. Its IUPAC name is (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one
PubChem CID165412918
Molecular FormulaC6H12O6
Molecular Weight182.15 g/mol
Exact Mass182.07
IUPAC Name(2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one
SMILES[2H][13C](=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1/i1+1D
InChIKeyGZCGUPFRVQAUEE-DSMUXQPHSA-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 ≤ 500182.15
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one with MolForge

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4R,5R)-1,5-dideuterio-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175764268
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one?
The IUPAC name of (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one (CID 165412918) is (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one.
What is the SMILES notation for (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one?
The canonical SMILES for (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one is [2H][13C](=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one?
The InChIKey is GZCGUPFRVQAUEE-DSMUXQPHSA-N. The full InChI is InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1/i1+1D.
What are the key properties of (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one?
(2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one has a molecular weight of 182.15 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 (2S,3S,4R,5R)-1-deuterio-2,3,4,5,6-pentahydroxy(113C)hexan-1-one is sourced from PubChem (CID 165412918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).