3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

C145H98O39 — CID 165104219

IUPAC3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(OC(=O)c2cc(OC(=O)c3cc(O)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1.O=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(O)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C64H46O13.C60H38O13.C21H14O13/c1-61(2,3)77-60(68)42-36-51(57-54(39-42)73-64(76-57,47-30-18-8-19-31-47)48-32-20-9-21-33-48)70-59(67)41-35-50(56-53(38-41)72-63(75-56,45-26-14-6-15-27-45)46-28-16-7-17-29-46)69-58(66)40-34-49(65)55-52(37-40)71-62(74-55,43-22-10-4-11-23-43)44-24-12-5-13-25-44;61-46-31-38(35-49-52(46)71-58(68-49,40-19-7-1-8-20-40)41-21-9-2-10-22-41)56(64)67-48-34-39(36-51-54(48)73-60(70-51,44-27-15-5-16-28-44)45-29-17-6-18-30-45)57(65)66-47-32-37(55(62)63)33-50-53(47)72-59(69-50,42-23-11-3-12-24-42)43-25-13-4-14-26-43;22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h4-39,65H,1-3H3;1-36,61H,(H,62,63);1-6,22-28H,(H,29,30)
InChIKeyYWAROUGRUNBZIG-UHFFFAOYSA-N
MW2464.34 g/mol
LogP26.11
Rot. Bonds27

About 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate (PubChem CID 165104219) has the molecular formula C145H98O39 and a molecular weight of 2464.34 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
PubChem CID165104219
Molecular FormulaC145H98O39
Molecular Weight2464.34 g/mol
Exact Mass2462.57
IUPAC Name3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(OC(=O)c2cc(OC(=O)c3cc(O)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1.O=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(O)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C64H46O13.C60H38O13.C21H14O13/c1-61(2,3)77-60(68)42-36-51(57-54(39-42)73-64(76-57,47-30-18-8-19-31-47)48-32-20-9-21-33-48)70-59(67)41-35-50(56-53(38-41)72-63(75-56,45-26-14-6-15-27-45)46-28-16-7-17-29-46)69-58(66)40-34-49(65)55-52(37-40)71-62(74-55,43-22-10-4-11-23-43)44-24-12-5-13-25-44;61-46-31-38(35-49-52(46)71-58(68-49,40-19-7-1-8-20-40)41-21-9-2-10-22-41)56(64)67-48-34-39(36-51-54(48)73-60(70-51,44-27-15-5-16-28-44)45-29-17-6-18-30-45)57(65)66-47-32-37(55(62)63)33-50-53(47)72-59(69-50,42-23-11-3-12-24-42)43-25-13-4-14-26-43;22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h4-39,65H,1-3H3;1-36,61H,(H,62,63);1-6,22-28H,(H,29,30)
InChIKeyYWAROUGRUNBZIG-UHFFFAOYSA-N
XLogP26.11
TPSA551.53 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds27
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002464.34
LogP ≤ 526.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

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'}

Analyze 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate (CID 165104219) is 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate is CC(C)(C)OC(=O)c1cc(OC(=O)c2cc(OC(=O)c3cc(O)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1.O=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(O)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is YWAROUGRUNBZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46O13.C60H38O13.C21H14O13/c1-61(2,3)77-60(68)42-36-51(57-54(39-42)73-64(76-57,47-30-18-8-19-31-47)48-32-20-9-21-33-48)70-59(67)41-35-50(56-53(38-41)72-63(75-56,45-26-14-6-15-27-45)46-28-16-7-17-29-46)69-58(66)40-34-49(65)55-52(37-40)71-62(74-55,43-22-10-4-11-23-43)44-24-12-5-13-25-44;61-46-31-38(35-49-52(46)71-58(68-49,40-19-7-1-8-20-40)41-21-9-2-10-22-41)56(64)67-48-34-39(36-51-54(48)73-60(70-51,44-27-15-5-16-28-44)45-29-17-6-18-30-45)57(65)66-47-32-37(55(62)63)33-50-53(47)72-59(69-50,42-23-11-3-12-24-42)43-25-13-4-14-26-43;22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h4-39,65H,1-3H3;1-36,61H,(H,62,63);1-6,22-28H,(H,29,30).
What are the key properties of 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 2464.34 g/mol, XLogP of 26.11, 27 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid;7-[7-(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[6-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl]oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 165104219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).