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

C6H7O6- — CID 91820026

IUPAC(3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=C[C@H](O)[C@H](O)C(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-CXNXMFLNSA-M
MW175.12 g/mol
LogP-3.31
Rot. Bonds1

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

(3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 91820026) has the molecular formula C6H7O6- and a molecular weight of 175.12 g/mol. Its IUPAC name is (3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID91820026
Molecular FormulaC6H7O6-
Molecular Weight175.12 g/mol
Exact Mass175.02
IUPAC Name(3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=C[C@H](O)[C@H](O)C(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-CXNXMFLNSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 91820026) is (3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (3S,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(O)O1.
What is the InChIKey of (3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is IAKKJSVSFCTLRY-CXNXMFLNSA-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 (3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
(3S,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 (3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 91820026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).