(2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate

C7H8O8-2 — CID 134820509

IUPAC(2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate
SMILESO=C([O-])[C@H]1O[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O
InChIInChI=1S/C7H10O8/c8-2-1-7(14,6(12)13)15-4(3(2)9)5(10)11/h2-4,8-9,14H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+,7+/m1/s1
InChIKeyZJDMTWUYUXJUEE-MDASVERJSA-L
MW220.13 g/mol
LogP-5.31
Rot. Bonds2

About (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate

(2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate (PubChem CID 134820509) has the molecular formula C7H8O8-2 and a molecular weight of 220.13 g/mol. Its IUPAC name is (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate.

Molecular Properties

Compound Name(2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate
PubChem CID134820509
Molecular FormulaC7H8O8-2
Molecular Weight220.13 g/mol
Exact Mass220.02
IUPAC Name(2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate
SMILESO=C([O-])[C@H]1O[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O
InChIInChI=1S/C7H10O8/c8-2-1-7(14,6(12)13)15-4(3(2)9)5(10)11/h2-4,8-9,14H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+,7+/m1/s1
InChIKeyZJDMTWUYUXJUEE-MDASVERJSA-L
XLogP-5.31
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 5-5.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 24837051
2,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 18504511
2,4-dihydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 59148848
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
dicopper;tetrakis((2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)
CID 173274703
bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)
CID 14074707
cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 1268037
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
CID 59879035
CID 59879035
trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate
CID 11256227
sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 23664051

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate?
The IUPAC name of (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate (CID 134820509) is (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate.
What is the SMILES notation for (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate?
The canonical SMILES for (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate is O=C([O-])[C@H]1O[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate?
The InChIKey is ZJDMTWUYUXJUEE-MDASVERJSA-L. The full InChI is InChI=1S/C7H10O8/c8-2-1-7(14,6(12)13)15-4(3(2)9)5(10)11/h2-4,8-9,14H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+,7+/m1/s1.
What are the key properties of (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate?
(2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate has a molecular weight of 220.13 g/mol, XLogP of -5.31, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate is sourced from PubChem (CID 134820509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).