3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid

C20H20O14 — CID 163017593

About 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid

3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid (PubChem CID 163017593) has the molecular formula C20H20O14 and a molecular weight of 484.37 g/mol. Its IUPAC name is 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid
• PubChem CID: 163017593
• Molecular Formula: C20H20O14
• Molecular Weight: 484.37 g/mol
• Exact Mass: 484.09
• IUPAC Name: 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid
• SMILES: O=C(O)c1cc(O)c(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)c(O)c1
• InChI: InChI=1S/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(30)32-5-12-14(26)17(15(27)20(31)33-12)34-16-10(23)1-6(18(28)29)2-11(16)24/h1-4,12,14-15,17,20-27,31H,5H2,(H,28,29)/t12-,14-,15-,17+,20-/m1/s1
• InChIKey: UQEKWDNGNXHUNF-BPZPMHDPSA-N
• XLogP: -1.04
• TPSA: 243.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	484.37
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid?

The IUPAC name of 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid (CID 163017593) is 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid.

What is the SMILES notation for 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid?

The canonical SMILES for 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid is O=C(O)c1cc(O)c(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)c(O)c1.

What is the InChIKey of 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid?

The InChIKey is UQEKWDNGNXHUNF-BPZPMHDPSA-N. The full InChI is InChI=1S/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(30)32-5-12-14(26)17(15(27)20(31)33-12)34-16-10(23)1-6(18(28)29)2-11(16)24/h1-4,12,14-15,17,20-27,31H,5H2,(H,28,29)/t12-,14-,15-,17+,20-/m1/s1.

What are the key properties of 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid?

3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid has a molecular weight of 484.37 g/mol, XLogP of -1.04, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid is sourced from PubChem (CID 163017593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).