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

C10H16O10 — CID 14484618

IUPAC2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESO=C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(=O)O
InChIInChI=1S/C10H16O10/c11-2-4-6(14)7(15)8(16)10(20-4)19-3(9(17)18)1-5(12)13/h3-4,6-8,10-11,14-16H,1-2H2,(H,12,13)(H,17,18)
InChIKeyOCIAPZWBJQRATB-UHFFFAOYSA-N
MW296.23 g/mol
LogP-3.27
Rot. Bonds6

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

2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (PubChem CID 14484618) has the molecular formula C10H16O10 and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.

Molecular Properties

Compound Name2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
PubChem CID14484618
Molecular FormulaC10H16O10
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESO=C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(=O)O
InChIInChI=1S/C10H16O10/c11-2-4-6(14)7(15)8(16)10(20-4)19-3(9(17)18)1-5(12)13/h3-4,6-8,10-11,14-16H,1-2H2,(H,12,13)(H,17,18)
InChIKeyOCIAPZWBJQRATB-UHFFFAOYSA-N
XLogP-3.27
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.23
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 168852763
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
(3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 59762884
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102577490
(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
CID 100954146
4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 175336148
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
potassium (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024650
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190

Frequently Asked Questions

What is the IUPAC name of 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The IUPAC name of 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (CID 14484618) is 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.
What is the SMILES notation for 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The canonical SMILES for 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is O=C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(=O)O.
What is the InChIKey of 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The InChIKey is OCIAPZWBJQRATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O10/c11-2-4-6(14)7(15)8(16)10(20-4)19-3(9(17)18)1-5(12)13/h3-4,6-8,10-11,14-16H,1-2H2,(H,12,13)(H,17,18).
What are the key properties of 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid has a molecular weight of 296.23 g/mol, XLogP of -3.27, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is sourced from PubChem (CID 14484618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).