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

C51H52O21 — CID 132916927

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

[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate (PubChem CID 132916927) has the molecular formula C51H52O21 and a molecular weight of 1000.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate
• PubChem CID: 132916927
• Molecular Formula: C51H52O21
• Molecular Weight: 1000.96 g/mol
• Exact Mass: 1000.30
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)OC[C@H]2O[C@H](OC(=O)c3ccc(OC)c(OC)c3)[C@H](OC(=O)c3ccc(OC)c(OC)c3)[C@@H](OC(=O)c3ccc(OC)c(OC)c3)[C@@H]2OC(=O)c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C51H52O21/c1-57-32-16-11-27(21-37(32)62-6)46(52)67-26-42-43(69-47(53)28-12-17-33(58-2)38(22-28)63-7)44(70-48(54)29-13-18-34(59-3)39(23-29)64-8)45(71-49(55)30-14-19-35(60-4)40(24-30)65-9)51(68-42)72-50(56)31-15-20-36(61-5)41(25-31)66-10/h11-25,42-45,51H,26H2,1-10H3/t42-,43-,44+,45-,51-/m1/s1
• InChIKey: KABOFYHJBNVAQZ-TXFYQHRLSA-N
• XLogP: 6.19
• TPSA: 233.03 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.96
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
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[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate (CID 132916927) is [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC[C@H]2O[C@H](OC(=O)c3ccc(OC)c(OC)c3)[C@H](OC(=O)c3ccc(OC)c(OC)c3)[C@@H](OC(=O)c3ccc(OC)c(OC)c3)[C@@H]2OC(=O)c2ccc(OC)c(OC)c2)cc1OC.

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

The InChIKey is KABOFYHJBNVAQZ-TXFYQHRLSA-N. The full InChI is InChI=1S/C51H52O21/c1-57-32-16-11-27(21-37(32)62-6)46(52)67-26-42-43(69-47(53)28-12-17-33(58-2)38(22-28)63-7)44(70-48(54)29-13-18-34(59-3)39(23-29)64-8)45(71-49(55)30-14-19-35(60-4)40(24-30)65-9)51(68-42)72-50(56)31-15-20-36(61-5)41(25-31)66-10/h11-25,42-45,51H,26H2,1-10H3/t42-,43-,44+,45-,51-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate has a molecular weight of 1000.96 g/mol, XLogP of 6.19, 21 rotatable bonds, 0 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[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 132916927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).