(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

C6H7O6- — CID 53262377

IUPAC(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H](O)O1
InChIInChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6-/m0/s1
InChIKeyIAKKJSVSFCTLRY-DJSBZWDSSA-M
MW175.12 g/mol
LogP-3.31
Rot. Bonds1

About (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 53262377) has the molecular formula C6H7O6- and a molecular weight of 175.12 g/mol. Its IUPAC name is (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID53262377
Molecular FormulaC6H7O6-
Molecular Weight175.12 g/mol
Exact Mass175.02
IUPAC Name(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H](O)O1
InChIInChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6-/m0/s1
InChIKeyIAKKJSVSFCTLRY-DJSBZWDSSA-M
XLogP-3.31
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.12
LogP ≤ 5-3.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 444552
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CID 445037
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CID 91819971
4-deoxy-L-erythro-hex-4-enopyranuronate
CID 91820026
Enoxaparin-tridesulfate depolymerized 7
CID 169501907
4-Deoxy-D-Mannuronic Acid
CID 446144
2,6-Anhydro-3-deoxy-D-erythro-hex-2-enonic acid
CID 5288331
4,5-Dehydro-L-Iduronic Acid
CID 54688710
4-deoxy-alpha-L-threo-hex-4-enopyranuronoside
CID 52940133
4-deoxy-6-O-methyl-L-threo-hex-4-enopyranuronate
CID 134820351
3,4-dihydroxy-2-propan-2-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 44305447
methyl 4-deoxy-beta-L-threo-hex-4-enopyranosiduronic acid
CID 11964111

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 53262377) is (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H](O)O1.
What is the InChIKey of (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is IAKKJSVSFCTLRY-DJSBZWDSSA-M. The full InChI is InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6-/m0/s1.
What are the key properties of (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 175.12 g/mol, XLogP of -3.31, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 53262377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).