(2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid

C8H14O10S — CID 142634818

IUPAC(2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid
SMILESCC(=O)C(=O)[C@H](O)[C@@H](O)[C@@](O)([C@H](O)CO)S(=O)(=O)O
InChIInChI=1S/C8H14O10S/c1-3(10)5(12)6(13)7(14)8(15,4(11)2-9)19(16,17)18/h4,6-7,9,11,13-15H,2H2,1H3,(H,16,17,18)/t4-,6+,7-,8-/m1/s1
InChIKeyIRYLCCAYFBECNH-PXBUCIJWSA-N
MW302.26 g/mol
LogP-4.20
Rot. Bonds7

About (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid

(2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid (PubChem CID 142634818) has the molecular formula C8H14O10S and a molecular weight of 302.26 g/mol. Its IUPAC name is (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid
PubChem CID142634818
Molecular FormulaC8H14O10S
Molecular Weight302.26 g/mol
Exact Mass302.03
IUPAC Name(2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid
SMILESCC(=O)C(=O)[C@H](O)[C@@H](O)[C@@](O)([C@H](O)CO)S(=O)(=O)O
InChIInChI=1S/C8H14O10S/c1-3(10)5(12)6(13)7(14)8(15,4(11)2-9)19(16,17)18/h4,6-7,9,11,13-15H,2H2,1H3,(H,16,17,18)/t4-,6+,7-,8-/m1/s1
InChIKeyIRYLCCAYFBECNH-PXBUCIJWSA-N
XLogP-4.20
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.26
LogP ≤ 5-4.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-3,3,4,5-tetrahydroxypentan-2-one
CID 102208371
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
4,5-dihydroxy(113C)pentane-2,3-dione
CID 11506457
[(2R,3R,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
CID 87243073
[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
CID 87996442
(4S,5S)-4,5-dihydroxyhexane-2,3-dione
CID 57392938
(2,3,4-trihydroxy-1-oxobutan-2-yl) acetate
CID 141132329
5-acetyl-4,5,6,7-tetrahydroxynonane-2,3,8-trione
CID 174678786
(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one
CID 102589824
4-methylpentane-1,2,3,3-tetrol
CID 139934593
(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one
CID 101111956
propane-1,2-diol;sulfuric acid
CID 87528272

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid?
The IUPAC name of (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid (CID 142634818) is (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid.
What is the SMILES notation for (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid?
The canonical SMILES for (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid is CC(=O)C(=O)[C@H](O)[C@@H](O)[C@@](O)([C@H](O)CO)S(=O)(=O)O.
What is the InChIKey of (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid?
The InChIKey is IRYLCCAYFBECNH-PXBUCIJWSA-N. The full InChI is InChI=1S/C8H14O10S/c1-3(10)5(12)6(13)7(14)8(15,4(11)2-9)19(16,17)18/h4,6-7,9,11,13-15H,2H2,1H3,(H,16,17,18)/t4-,6+,7-,8-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid?
(2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid has a molecular weight of 302.26 g/mol, XLogP of -4.20, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid is sourced from PubChem (CID 142634818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).