(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C6H9O7- — CID 7140379

IUPAC(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6+/m1/s1
InChIKeyAEMOLEFTQBMNLQ-CLQWQSTFSA-M
MW193.13 g/mol
LogP-4.46
Rot. Bonds1

About (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 7140379) has the molecular formula C6H9O7- and a molecular weight of 193.13 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID7140379
Molecular FormulaC6H9O7-
Molecular Weight193.13 g/mol
Exact Mass193.04
IUPAC Name(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6+/m1/s1
InChIKeyAEMOLEFTQBMNLQ-CLQWQSTFSA-M
XLogP-4.46
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 5-4.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 23664051
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 91170856
(2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate
CID 154586187
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
potassium (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 154734807
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
2-hydroxy-1-[(3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]ethanone
CID 90234479

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 7140379) is (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is O=C([O-])[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is AEMOLEFTQBMNLQ-CLQWQSTFSA-M. The full InChI is InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 193.13 g/mol, XLogP of -4.46, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 7140379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).