[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

C60H42O34 — CID 102031137

IUPAC[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCCOC(=O)c1cc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C60H42O34/c61-29-5-21(6-30(62)45(29)73)55(81)89-41-17-27(18-42(90-56(82)22-7-31(63)46(74)32(64)8-22)51(41)93-59(85)25-13-37(69)49(77)38(70)14-25)53(79)87-3-1-2-4-88-54(80)28-19-43(91-57(83)23-9-33(65)47(75)34(66)10-23)52(94-60(86)26-15-39(71)50(78)40(72)16-26)44(20-28)92-58(84)24-11-35(67)48(76)36(68)12-24/h5-20,61-78H,1-4H2
InChIKeyZGVQIYAFMOOWIG-UHFFFAOYSA-N
MW1306.96 g/mol
LogP5.50
Rot. Bonds19

About [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate (PubChem CID 102031137) has the molecular formula C60H42O34 and a molecular weight of 1306.96 g/mol. Its IUPAC name is [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
PubChem CID102031137
Molecular FormulaC60H42O34
Molecular Weight1306.96 g/mol
Exact Mass1306.16
IUPAC Name[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCCOC(=O)c1cc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C60H42O34/c61-29-5-21(6-30(62)45(29)73)55(81)89-41-17-27(18-42(90-56(82)22-7-31(63)46(74)32(64)8-22)51(41)93-59(85)25-13-37(69)49(77)38(70)14-25)53(79)87-3-1-2-4-88-54(80)28-19-43(91-57(83)23-9-33(65)47(75)34(66)10-23)52(94-60(86)26-15-39(71)50(78)40(72)16-26)44(20-28)92-58(84)24-11-35(67)48(76)36(68)12-24/h5-20,61-78H,1-4H2
InChIKeyZGVQIYAFMOOWIG-UHFFFAOYSA-N
XLogP5.50
TPSA574.54 Ų
H-Bond Donors18
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001306.96
LogP ≤ 55.50
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
propyl 3,4,5-trihydroxybenzoate
CID 4947
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate
CID 129161972
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
CID 167592222
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250

Frequently Asked Questions

What is the IUPAC name of [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate (CID 102031137) is [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate is O=C(OCCCCOC(=O)c1cc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is ZGVQIYAFMOOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42O34/c61-29-5-21(6-30(62)45(29)73)55(81)89-41-17-27(18-42(90-56(82)22-7-31(63)46(74)32(64)8-22)51(41)93-59(85)25-13-37(69)49(77)38(70)14-25)53(79)87-3-1-2-4-88-54(80)28-19-43(91-57(83)23-9-33(65)47(75)34(66)10-23)52(94-60(86)26-15-39(71)50(78)40(72)16-26)44(20-28)92-58(84)24-11-35(67)48(76)36(68)12-24/h5-20,61-78H,1-4H2.
What are the key properties of [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate?
[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 1306.96 g/mol, XLogP of 5.50, 19 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102031137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).