[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate

C41H32O21 — CID 11636473

About [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate

[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate (PubChem CID 11636473) has the molecular formula C41H32O21 and a molecular weight of 860.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate
• PubChem CID: 11636473
• Molecular Formula: C41H32O21
• Molecular Weight: 860.69 g/mol
• Exact Mass: 860.14
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate
• SMILES: O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)cc(O)c2)[C@H](OC(=O)c2cc(O)cc(O)c2)[C@@H](OC(=O)c2cc(O)cc(O)c2)[C@@H]1OC(=O)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1
• InChI: InChI=1S/C41H32O21/c42-22-1-17(2-23(43)11-22)36(52)57-16-32-33(59-37(53)18-3-24(44)12-25(45)4-18)34(60-38(54)19-5-26(46)13-27(47)6-19)35(61-39(55)20-7-28(48)14-29(49)8-20)41(58-32)62-40(56)21-9-30(50)15-31(51)10-21/h1-15,32-35,41-51H,16H2/t32-,33-,34+,35-,41-/m1/s1
• InChIKey: MGJJTNCPCKNZOP-MJSUJZIKSA-N
• XLogP: 3.16
• TPSA: 343.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.69
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate (CID 11636473) is [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate.

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

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

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate?

The InChIKey is MGJJTNCPCKNZOP-MJSUJZIKSA-N. The full InChI is InChI=1S/C41H32O21/c42-22-1-17(2-23(43)11-22)36(52)57-16-32-33(59-37(53)18-3-24(44)12-25(45)4-18)34(60-38(54)19-5-26(46)13-27(47)6-19)35(61-39(55)20-7-28(48)14-29(49)8-20)41(58-32)62-40(56)21-9-30(50)15-31(51)10-21/h1-15,32-35,41-51H,16H2/t32-,33-,34+,35-,41-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate has a molecular weight of 860.69 g/mol, XLogP of 3.16, 11 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate is sourced from PubChem (CID 11636473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).