(2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal

C6H12O6 — CID 165412834

IUPAC(2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal
SMILES[2H][C@](O)([C@H](O)[C@H](O)CO)[C@@H](O)[13CH]=O
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+/m0/s1/i1+1,5D
InChIKeyGZCGUPFRVQAUEE-SJANLUJCSA-N
MW182.15 g/mol
LogP-3.38
Rot. Bonds5

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

(2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal (PubChem CID 165412834) has the molecular formula C6H12O6 and a molecular weight of 182.15 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal
PubChem CID165412834
Molecular FormulaC6H12O6
Molecular Weight182.15 g/mol
Exact Mass182.07
IUPAC Name(2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal
SMILES[2H][C@](O)([C@H](O)[C@H](O)CO)[C@@H](O)[13CH]=O
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+/m0/s1/i1+1,5D
InChIKeyGZCGUPFRVQAUEE-SJANLUJCSA-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'}

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Related Compounds

(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(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
(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
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal?
The IUPAC name of (2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal (CID 165412834) is (2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal.
What is the SMILES notation for (2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal?
The canonical SMILES for (2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal is [2H][C@](O)([C@H](O)[C@H](O)CO)[C@@H](O)[13CH]=O.
What is the InChIKey of (2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal?
The InChIKey is GZCGUPFRVQAUEE-SJANLUJCSA-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+/m0/s1/i1+1,5D.
What are the key properties of (2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal?
(2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal 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 (2R,3S,4R,5R)-3-deuterio-2,3,4,5,6-pentahydroxy(113C)hexanal is sourced from PubChem (CID 165412834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).