[(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C34H28O21 — CID 14682443

About [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 14682443) has the molecular formula C34H28O21 and a molecular weight of 772.58 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 14682443
• Molecular Formula: C34H28O21
• Molecular Weight: 772.58 g/mol
• Exact Mass: 772.11
• IUPAC Name: [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C34H28O21/c35-15-1-11(2-16(36)25(15)41)31(47)52-9-23-29(45)30(46)24(10-51-23)55-34(50)14-6-20(40)28(44)22(8-14)54-33(49)13-5-19(39)27(43)21(7-13)53-32(48)12-3-17(37)26(42)18(38)4-12/h1-8,23-24,29-30,35-46H,9-10H2/t23-,24+,29-,30-/m1/s1
• InChIKey: MVSDUJRSDIPTHI-XSHKJCDBSA-N
• XLogP: 0.68
• TPSA: 357.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.58
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 14682443) is [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is MVSDUJRSDIPTHI-XSHKJCDBSA-N. The full InChI is InChI=1S/C34H28O21/c35-15-1-11(2-16(36)25(15)41)31(47)52-9-23-29(45)30(46)24(10-51-23)55-34(50)14-6-20(40)28(44)22(8-14)54-33(49)13-5-19(39)27(43)21(7-13)53-32(48)12-3-17(37)26(42)18(38)4-12/h1-8,23-24,29-30,35-46H,9-10H2/t23-,24+,29-,30-/m1/s1.

What are the key properties of [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 772.58 g/mol, XLogP of 0.68, 9 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-5-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 14682443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).