(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal

C6H12O5 — CID 131878572

IUPAC(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal
SMILES[3H][C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1/i1T/t1-,4-,5-,6+
InChIKeyVRYALKFFQXWPIH-AEWDYZOQSA-N
MW166.17 g/mol
LogP-2.35
Rot. Bonds5

About (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal

(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal (PubChem CID 131878572) has the molecular formula C6H12O5 and a molecular weight of 166.17 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal.

Molecular Properties

Compound Name(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal
PubChem CID131878572
Molecular FormulaC6H12O5
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Name(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal
SMILES[3H][C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1/i1T/t1-,4-,5-,6+
InChIKeyVRYALKFFQXWPIH-AEWDYZOQSA-N
XLogP-2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
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

(3R,4S,5S)-3,4,5,6-tetrahydroxyhexanal
CID 10352022
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
ethanol;(2S,4R)-pentane-1,2,3,4,5-pentol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 88521604
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739
2,3,4,5,6-pentahydroxyhexanal;pentane-1,2,3,4,5-pentol
CID 22593493
(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal
CID 121397580
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal?
The IUPAC name of (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal (CID 131878572) is (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal.
What is the SMILES notation for (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal?
The canonical SMILES for (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal is [3H][C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal?
The InChIKey is VRYALKFFQXWPIH-AEWDYZOQSA-N. The full InChI is InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1/i1T/t1-,4-,5-,6+.
What are the key properties of (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal?
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal has a molecular weight of 166.17 g/mol, XLogP of -2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-tritiohexanal is sourced from PubChem (CID 131878572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).