3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

C15H20O10 — CID 45360327

About 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 45360327) has the molecular formula C15H20O10 and a molecular weight of 360.32 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
• PubChem CID: 45360327
• Molecular Formula: C15H20O10
• Molecular Weight: 360.32 g/mol
• Exact Mass: 360.11
• IUPAC Name: 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
• SMILES: O=C(O)C(Cc1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C15H20O10/c16-5-10-11(19)12(20)13(21)15(25-10)24-9(14(22)23)4-6-1-2-7(17)8(18)3-6/h1-3,9-13,15-21H,4-5H2,(H,22,23)/t9?,10-,11-,12+,13-,15-/m1/s1
• InChIKey: DOXUPTYBRZGKMG-OLALOJMBSA-N
• XLogP: -2.09
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.32
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?

The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (CID 45360327) is 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.

What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?

The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is O=C(O)C(Cc1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?

The InChIKey is DOXUPTYBRZGKMG-OLALOJMBSA-N. The full InChI is InChI=1S/C15H20O10/c16-5-10-11(19)12(20)13(21)15(25-10)24-9(14(22)23)4-6-1-2-7(17)8(18)3-6/h1-3,9-13,15-21H,4-5H2,(H,22,23)/t9?,10-,11-,12+,13-,15-/m1/s1.

What are the key properties of 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?

3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 360.32 g/mol, XLogP of -2.09, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 45360327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).