[(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

C34H28O21 — CID 11527881

About [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 11527881) has the molecular formula C34H28O21 and a molecular weight of 772.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 11527881
• Molecular Formula: C34H28O21
• Molecular Weight: 772.58 g/mol
• Exact Mass: 772.11
• IUPAC Name: [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: C[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C34H28O21/c1-10-27(52-30(47)11-2-15(35)23(43)16(36)3-11)28(53-31(48)12-4-17(37)24(44)18(38)5-12)29(54-32(49)13-6-19(39)25(45)20(40)7-13)34(51-10)55-33(50)14-8-21(41)26(46)22(42)9-14/h2-10,27-29,34-46H,1H3/t10-,27-,28+,29-,34+/m1/s1
• InChIKey: ALEGNGXGRKTBQD-XHUVSWBQSA-N
• XLogP: 1.73
• TPSA: 357.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.58
LogP ≤ 5	1.73
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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate (CID 11527881) is [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate is C[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is ALEGNGXGRKTBQD-XHUVSWBQSA-N. The full InChI is InChI=1S/C34H28O21/c1-10-27(52-30(47)11-2-15(35)23(43)16(36)3-11)28(53-31(48)12-4-17(37)24(44)18(38)5-12)29(54-32(49)13-6-19(39)25(45)20(40)7-13)34(51-10)55-33(50)14-8-21(41)26(46)22(42)9-14/h2-10,27-29,34-46H,1H3/t10-,27-,28+,29-,34+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?

[(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 772.58 g/mol, XLogP of 1.73, 8 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 11527881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).