(3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate

C9H14O9S-2 — CID 140519550

IUPAC(3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate
SMILESCCCO[C@@H]1C(C(=O)[O-])OCC(OS(=O)(=O)[O-])[C@@H]1O
InChIInChI=1S/C9H16O9S/c1-2-3-16-7-6(10)5(18-19(13,14)15)4-17-8(7)9(11)12/h5-8,10H,2-4H2,1H3,(H,11,12)(H,13,14,15)/p-2/t5?,6-,7-,8?/m0/s1
InChIKeyPVQWZOUBSRKXHF-BWWPFHEWSA-L
MW298.27 g/mol
LogP-2.86
Rot. Bonds6

About (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate

(3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 140519550) has the molecular formula C9H14O9S-2 and a molecular weight of 298.27 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate
PubChem CID140519550
Molecular FormulaC9H14O9S-2
Molecular Weight298.27 g/mol
Exact Mass298.04
IUPAC Name(3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate
SMILESCCCO[C@@H]1C(C(=O)[O-])OCC(OS(=O)(=O)[O-])[C@@H]1O
InChIInChI=1S/C9H16O9S/c1-2-3-16-7-6(10)5(18-19(13,14)15)4-17-8(7)9(11)12/h5-8,10H,2-4H2,1H3,(H,11,12)(H,13,14,15)/p-2/t5?,6-,7-,8?/m0/s1
InChIKeyPVQWZOUBSRKXHF-BWWPFHEWSA-L
XLogP-2.86
TPSA145.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-2.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate?
The IUPAC name of (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate (CID 140519550) is (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate.
What is the SMILES notation for (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate?
The canonical SMILES for (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate is CCCO[C@@H]1C(C(=O)[O-])OCC(OS(=O)(=O)[O-])[C@@H]1O.
What is the InChIKey of (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate?
The InChIKey is PVQWZOUBSRKXHF-BWWPFHEWSA-L. The full InChI is InChI=1S/C9H16O9S/c1-2-3-16-7-6(10)5(18-19(13,14)15)4-17-8(7)9(11)12/h5-8,10H,2-4H2,1H3,(H,11,12)(H,13,14,15)/p-2/t5?,6-,7-,8?/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate?
(3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 298.27 g/mol, XLogP of -2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-3-propoxy-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 140519550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).