(3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid

C9H16O9S — CID 89316064

IUPAC(3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid
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)/t5?,6-,7-,8?/m0/s1
InChIKeyPVQWZOUBSRKXHF-BWWPFHEWSA-N
MW300.29 g/mol
LogP-1.19
Rot. Bonds6

About (3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid

(3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 89316064) has the molecular formula C9H16O9S and a molecular weight of 300.29 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid
PubChem CID89316064
Molecular FormulaC9H16O9S
Molecular Weight300.29 g/mol
Exact Mass300.05
IUPAC Name(3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid
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)/t5?,6-,7-,8?/m0/s1
InChIKeyPVQWZOUBSRKXHF-BWWPFHEWSA-N
XLogP-1.19
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid (CID 89316064) is (3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid 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-sulfooxyoxane-2-carboxylic acid?
The InChIKey is PVQWZOUBSRKXHF-BWWPFHEWSA-N. 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)/t5?,6-,7-,8?/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid?
(3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 300.29 g/mol, XLogP of -1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-3-propoxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 89316064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).