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

C10H18O9 — CID 85126754

IUPAC4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
SMILESO=C(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
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)
InChIKeyXBHPIDRJPMHODV-UHFFFAOYSA-N
MW282.25 g/mol
LogP-3.36
Rot. Bonds6

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

4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid (PubChem CID 85126754) has the molecular formula C10H18O9 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
PubChem CID85126754
Molecular FormulaC10H18O9
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Name4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
SMILESO=C(O)CC(CO)OC1OC(CO)C(O)C(O)C1O
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)
InChIKeyXBHPIDRJPMHODV-UHFFFAOYSA-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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Related Compounds

Lactobionic Acid
CID 7314
Turanose
CID 5460935
Palatinose
CID 83686
Kinsenoside
CID 10422896
Ascaroside C6
CID 16066475
D-maltobiono-1,5-lactone
CID 657034
3-Hydroxy-4-butanolide
CID 72569818
Gaxilose
CID 3082054
Lactobionate
CID 40479693
Leucrose
CID 165577
Digalacturonate
CID 439694
2-O-alpha-mannosyl-D-glycerate
CID 5460194

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
The IUPAC name of 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid (CID 85126754) is 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
The canonical SMILES for 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid is O=C(O)CC(CO)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
The InChIKey is XBHPIDRJPMHODV-UHFFFAOYSA-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).
What are the key properties of 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
4-hydroxy-3-[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 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 85126754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).