(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

C6H9O7- — CID 25245784

IUPAC(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESO=C([O-])[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1
InChIKeyPTCIWUZVDIQTOW-XDJBDKDSSA-M
MW193.13 g/mol
LogP-4.46
Rot. Bonds2

About (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 25245784) has the molecular formula C6H9O7- and a molecular weight of 193.13 g/mol. Its IUPAC name is (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID25245784
Molecular FormulaC6H9O7-
Molecular Weight193.13 g/mol
Exact Mass193.04
IUPAC Name(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESO=C([O-])[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1
InChIKeyPTCIWUZVDIQTOW-XDJBDKDSSA-M
XLogP-4.46
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The IUPAC name of (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (CID 25245784) is (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The canonical SMILES for (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is O=C([O-])[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The InChIKey is PTCIWUZVDIQTOW-XDJBDKDSSA-M. The full InChI is InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1.
What are the key properties of (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 193.13 g/mol, XLogP of -4.46, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 25245784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).