(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal

C6H12O5 — CID 131953208

IUPAC(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
SMILES[13CH3][13C@H](O)[13C@@H](O)[13C@@H](O)[13C@H](O)[13CH]=O
InChIInChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyPNNNRSAQSRJVSB-CPRVWCQRSA-N
MW170.11 g/mol
LogP-2.35
Rot. Bonds4

About (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal

(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal (PubChem CID 131953208) has the molecular formula C6H12O5 and a molecular weight of 170.11 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
PubChem CID131953208
Molecular FormulaC6H12O5
Molecular Weight170.11 g/mol
Exact Mass170.09
IUPAC Name(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
SMILES[13CH3][13C@H](O)[13C@@H](O)[13C@@H](O)[13C@H](O)[13CH]=O
InChIInChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyPNNNRSAQSRJVSB-CPRVWCQRSA-N
XLogP-2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.11
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351
ethane;2,3,4,5-tetrahydroxyhexanal
CID 174774074
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal azide
CID 89407664
2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CID 157349570
azane;nitric acid;2,3,4,5-tetrahydroxyhexanal
CID 174863024
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87725092
prop-2-enamide;(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal
CID 87645178
furan;2,3,4,5-tetrahydroxyhexanal
CID 174834063
(2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CID 87877287
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal;(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal
CID 157202007

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal?
The IUPAC name of (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal (CID 131953208) is (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal.
What is the SMILES notation for (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal?
The canonical SMILES for (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal is [13CH3][13C@H](O)[13C@@H](O)[13C@@H](O)[13C@H](O)[13CH]=O.
What is the InChIKey of (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal?
The InChIKey is PNNNRSAQSRJVSB-CPRVWCQRSA-N. The full InChI is InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal?
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal has a molecular weight of 170.11 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal is sourced from PubChem (CID 131953208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).