[(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate

C60H62O24 — CID 57145427

About [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate

[(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate (PubChem CID 57145427) has the molecular formula C60H62O24 and a molecular weight of 1167.13 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate
• PubChem CID: 57145427
• Molecular Formula: C60H62O24
• Molecular Weight: 1167.13 g/mol
• Exact Mass: 1166.36
• IUPAC Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(OC)c(OC)c2)[C@@H](OC(=O)c2ccc(OC)c(OC)c2)[C@H](OC(=O)c2ccc(OC)c(OC)c2)[C@@H](COC(=O)c2ccc(OC)c(OC)c2)OC(=O)c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C60H62O24/c1-67-39-19-13-33(25-45(39)73-7)55(61)79-31-51(81-57(63)35-15-21-41(69-3)47(27-35)75-9)53(83-59(65)37-17-23-43(71-5)49(29-37)77-11)54(84-60(66)38-18-24-44(72-6)50(30-38)78-12)52(82-58(64)36-16-22-42(70-4)48(28-36)76-10)32-80-56(62)34-14-20-40(68-2)46(26-34)74-8/h13-30,51-54H,31-32H2,1-12H3/t51-,52-,53-,54-/m1/s1
• InChIKey: TZWXORAMJNVNJY-DOLHKDQQSA-N
• XLogP: 7.71
• TPSA: 268.56 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.13
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate?

The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate (CID 57145427) is [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate?

The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(OC)c(OC)c2)[C@@H](OC(=O)c2ccc(OC)c(OC)c2)[C@H](OC(=O)c2ccc(OC)c(OC)c2)[C@@H](COC(=O)c2ccc(OC)c(OC)c2)OC(=O)c2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate?

The InChIKey is TZWXORAMJNVNJY-DOLHKDQQSA-N. The full InChI is InChI=1S/C60H62O24/c1-67-39-19-13-33(25-45(39)73-7)55(61)79-31-51(81-57(63)35-15-21-41(69-3)47(27-35)75-9)53(83-59(65)37-17-23-43(71-5)49(29-37)77-11)54(84-60(66)38-18-24-44(72-6)50(30-38)78-12)52(82-58(64)36-16-22-42(70-4)48(28-36)76-10)32-80-56(62)34-14-20-40(68-2)46(26-34)74-8/h13-30,51-54H,31-32H2,1-12H3/t51-,52-,53-,54-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate?

[(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate has a molecular weight of 1167.13 g/mol, XLogP of 7.71, 29 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 57145427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).