(3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid

C10H18O9 — CID 10379021

IUPAC(3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
SMILESO=C(O)C[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O9/c11-2-4(1-6(13)14)18-10-9(17)8(16)7(15)5(3-12)19-10/h4-5,7-12,15-17H,1-3H2,(H,13,14)/t4-,5+,7+,8-,9+,10+/m0/s1
InChIKeyXBHPIDRJPMHODV-MBOSOLAWSA-N
MW282.25 g/mol
LogP-3.36
Rot. Bonds6

About (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid

(3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid (PubChem CID 10379021) has the molecular formula C10H18O9 and a molecular weight of 282.25 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
PubChem CID10379021
Molecular FormulaC10H18O9
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Name(3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
SMILESO=C(O)C[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O9/c11-2-4(1-6(13)14)18-10-9(17)8(16)7(15)5(3-12)19-10/h4-5,7-12,15-17H,1-3H2,(H,13,14)/t4-,5+,7+,8-,9+,10+/m0/s1
InChIKeyXBHPIDRJPMHODV-MBOSOLAWSA-N
XLogP-3.36
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.25
LogP ≤ 5-3.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
The IUPAC name of (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid (CID 10379021) is (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid.
What is the SMILES notation for (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
The canonical SMILES for (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid is O=C(O)C[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
The InChIKey is XBHPIDRJPMHODV-MBOSOLAWSA-N. The full InChI is InChI=1S/C10H18O9/c11-2-4(1-6(13)14)18-10-9(17)8(16)7(15)5(3-12)19-10/h4-5,7-12,15-17H,1-3H2,(H,13,14)/t4-,5+,7+,8-,9+,10+/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
(3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid has a molecular weight of 282.25 g/mol, XLogP of -3.36, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 10379021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).