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

C10H16O10 — CID 135134727

IUPAC(2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESO=C(O)C[C@H](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)/t3-,4?,6?,7?,8?,10?/m0/s1
InChIKeyOCIAPZWBJQRATB-AMRFRDDCSA-N
MW296.23 g/mol
LogP-3.27
Rot. Bonds6

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

(2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (PubChem CID 135134727) has the molecular formula C10H16O10 and a molecular weight of 296.23 g/mol. Its IUPAC name is (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
PubChem CID135134727
Molecular FormulaC10H16O10
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name(2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESO=C(O)C[C@H](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)/t3-,4?,6?,7?,8?,10?/m0/s1
InChIKeyOCIAPZWBJQRATB-AMRFRDDCSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The IUPAC name of (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (CID 135134727) is (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.
What is the SMILES notation for (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The canonical SMILES for (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is O=C(O)C[C@H](OC1OC(CO)C(O)C(O)C1O)C(=O)O.
What is the InChIKey of (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The InChIKey is OCIAPZWBJQRATB-AMRFRDDCSA-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)/t3-,4?,6?,7?,8?,10?/m0/s1.
What are the key properties of (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
(2S)-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 (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is sourced from PubChem (CID 135134727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).