(2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid

C9H16O9 — CID 162969000

IUPAC(2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid
SMILESO=C(O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16O9/c10-1-3-5(12)7(14)9(17-3)18-4(2-11)6(13)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6-,7-,9+/m1/s1
InChIKeyRKFYTTOYCOWKNS-GLPGPYIRSA-N
MW268.22 g/mol
LogP-3.75
Rot. Bonds6

About (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid

(2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid (PubChem CID 162969000) has the molecular formula C9H16O9 and a molecular weight of 268.22 g/mol. Its IUPAC name is (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid
PubChem CID162969000
Molecular FormulaC9H16O9
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name(2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid
SMILESO=C(O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16O9/c10-1-3-5(12)7(14)9(17-3)18-4(2-11)6(13)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6-,7-,9+/m1/s1
InChIKeyRKFYTTOYCOWKNS-GLPGPYIRSA-N
XLogP-3.75
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.22
LogP ≤ 5-3.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid with MolForge

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Related Compounds

Kinsenoside
CID 10422896
3-Hydroxy-4-butanolide
CID 72569818
Goodyeroside A
CID 10445498
3-Ketosucrose
CID 440773
(4R,5S)-4-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one
CID 145997932
(3s)-3-(beta-d-Glucopyranosyloxy)-4-hydroxybutanoic acid
CID 10379021
(S)-Morelid
CID 11673776
4-Hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 85126754
1-O-beta-D-malylglucose
CID 90658165
D-xylobiono-1,5-lactone
CID 137333903
D-xylobionate
CID 137333910
D-xylotrionate
CID 137333912

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid?
The IUPAC name of (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid (CID 162969000) is (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid.
What is the SMILES notation for (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid?
The canonical SMILES for (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid is O=C(O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid?
The InChIKey is RKFYTTOYCOWKNS-GLPGPYIRSA-N. The full InChI is InChI=1S/C9H16O9/c10-1-3-5(12)7(14)9(17-3)18-4(2-11)6(13)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6-,7-,9+/m1/s1.
What are the key properties of (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid?
(2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid has a molecular weight of 268.22 g/mol, XLogP of -3.75, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid is sourced from PubChem (CID 162969000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).