(4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid

C16H22O10S — CID 18604524

IUPAC(4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
SMILESCOC1(C(=O)O)C[C@@H](O)[C@H]([C@H](O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C16H22O10S/c1-9-3-5-10(6-4-9)27(22,23)25-8-12(18)13(19)14-11(17)7-16(24-2,26-14)15(20)21/h3-6,11-14,17-19H,7-8H2,1-2H3,(H,20,21)/t11-,12-,13-,14-,16?/m1/s1
InChIKeyBFJONFKHKJFCBC-PXMXHDNPSA-N
MW406.41 g/mol
LogP-1.00
Rot. Bonds8

About (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid

(4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid (PubChem CID 18604524) has the molecular formula C16H22O10S and a molecular weight of 406.41 g/mol. Its IUPAC name is (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
PubChem CID18604524
Molecular FormulaC16H22O10S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name(4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
SMILESCOC1(C(=O)O)C[C@@H](O)[C@H]([C@H](O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C16H22O10S/c1-9-3-5-10(6-4-9)27(22,23)25-8-12(18)13(19)14-11(17)7-16(24-2,26-14)15(20)21/h3-6,11-14,17-19H,7-8H2,1-2H3,(H,20,21)/t11-,12-,13-,14-,16?/m1/s1
InChIKeyBFJONFKHKJFCBC-PXMXHDNPSA-N
XLogP-1.00
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid?
The IUPAC name of (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid (CID 18604524) is (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid.
What is the SMILES notation for (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid?
The canonical SMILES for (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid is COC1(C(=O)O)C[C@@H](O)[C@H]([C@H](O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid?
The InChIKey is BFJONFKHKJFCBC-PXMXHDNPSA-N. The full InChI is InChI=1S/C16H22O10S/c1-9-3-5-10(6-4-9)27(22,23)25-8-12(18)13(19)14-11(17)7-16(24-2,26-14)15(20)21/h3-6,11-14,17-19H,7-8H2,1-2H3,(H,20,21)/t11-,12-,13-,14-,16?/m1/s1.
What are the key properties of (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid?
(4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid has a molecular weight of 406.41 g/mol, XLogP of -1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid is sourced from PubChem (CID 18604524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).