[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C19H28O14S — CID 10768067

About [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 10768067) has the molecular formula C19H28O14S and a molecular weight of 512.49 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 10768067
• Molecular Formula: C19H28O14S
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.12
• IUPAC Name: [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: COc1ccc(OC2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C19H28O14S/c1-29-8-2-4-9(5-3-8)30-18-16(25)14(23)17(10(6-20)31-18)33-19-15(24)13(22)12(21)11(32-19)7-34(26,27)28/h2-5,10-25H,6-7H2,1H3,(H,26,27,28)/t10-,11-,12-,13+,14-,15-,16-,17-,18?,19+/m1/s1
• InChIKey: LLKFFJILUPFCPD-AASYXQOQSA-N
• XLogP: -3.41
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 10768067) is [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is COc1ccc(OC2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is LLKFFJILUPFCPD-AASYXQOQSA-N. The full InChI is InChI=1S/C19H28O14S/c1-29-8-2-4-9(5-3-8)30-18-16(25)14(23)17(10(6-20)31-18)33-19-15(24)13(22)12(21)11(32-19)7-34(26,27)28/h2-5,10-25H,6-7H2,1H3,(H,26,27,28)/t10-,11-,12-,13+,14-,15-,16-,17-,18?,19+/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 512.49 g/mol, XLogP of -3.41, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 10768067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).