[3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate

C52H46O25 — CID 158963214

IUPAC[3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate
SMILESO=C(OCC(COCC(COC(=O)c1cc(O)cc(O)c1)(COC(=O)c1cc(O)cc(O)c1)COC(=O)c1cc(O)cc(O)c1)(COC(=O)c1cc(O)cc(O)c1)COC(=O)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C52H46O25/c53-33-1-27(2-34(54)13-33)45(65)72-21-51(22-73-46(66)28-3-35(55)14-36(56)4-28,23-74-47(67)29-5-37(57)15-38(58)6-29)19-71-20-52(24-75-48(68)30-7-39(59)16-40(60)8-30,25-76-49(69)31-9-41(61)17-42(62)10-31)26-77-50(70)32-11-43(63)18-44(64)12-32/h1-18,53-64H,19-26H2
InChIKeyZRMAFTQTGVMVLB-UHFFFAOYSA-N
MW1070.91 g/mol
LogP4.59
Rot. Bonds22

About [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate

[3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate (PubChem CID 158963214) has the molecular formula C52H46O25 and a molecular weight of 1070.91 g/mol. Its IUPAC name is [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate
PubChem CID158963214
Molecular FormulaC52H46O25
Molecular Weight1070.91 g/mol
Exact Mass1070.23
IUPAC Name[3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate
SMILESO=C(OCC(COCC(COC(=O)c1cc(O)cc(O)c1)(COC(=O)c1cc(O)cc(O)c1)COC(=O)c1cc(O)cc(O)c1)(COC(=O)c1cc(O)cc(O)c1)COC(=O)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C52H46O25/c53-33-1-27(2-34(54)13-33)45(65)72-21-51(22-73-46(66)28-3-35(55)14-36(56)4-28,23-74-47(67)29-5-37(57)15-38(58)6-29)19-71-20-52(24-75-48(68)30-7-39(59)16-40(60)8-30,25-76-49(69)31-9-41(61)17-42(62)10-31)26-77-50(70)32-11-43(63)18-44(64)12-32/h1-18,53-64H,19-26H2
InChIKeyZRMAFTQTGVMVLB-UHFFFAOYSA-N
XLogP4.59
TPSA409.79 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.91
LogP ≤ 54.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate with MolForge

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Related Compounds

bis(iodomethyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 130328658
(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324
3-hydroxy-5-(2-hydroxyethoxycarbonyl)benzoic acid
CID 126612228
(2-hydroxyphenyl)methyl 3,5-dihydroxybenzoate
CID 53320605
phosphanyl 3,5-dihydroxybenzoate
CID 67765668
3-(dimethylamino)propyl 3,5-dihydroxybenzoate
CID 178080897
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
3,5-dihydroxybenzoic acid
CID 66745884
[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate
CID 143609429
[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate
CID 137433242
[2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate
CID 102114633

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate?
The IUPAC name of [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate (CID 158963214) is [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate.
What is the SMILES notation for [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate?
The canonical SMILES for [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate is O=C(OCC(COCC(COC(=O)c1cc(O)cc(O)c1)(COC(=O)c1cc(O)cc(O)c1)COC(=O)c1cc(O)cc(O)c1)(COC(=O)c1cc(O)cc(O)c1)COC(=O)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1.
What is the InChIKey of [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate?
The InChIKey is ZRMAFTQTGVMVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46O25/c53-33-1-27(2-34(54)13-33)45(65)72-21-51(22-73-46(66)28-3-35(55)14-36(56)4-28,23-74-47(67)29-5-37(57)15-38(58)6-29)19-71-20-52(24-75-48(68)30-7-39(59)16-40(60)8-30,25-76-49(69)31-9-41(61)17-42(62)10-31)26-77-50(70)32-11-43(63)18-44(64)12-32/h1-18,53-64H,19-26H2.
What are the key properties of [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate?
[3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate has a molecular weight of 1070.91 g/mol, XLogP of 4.59, 22 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dihydroxybenzoyl)oxy-2-[[3-(3,5-dihydroxybenzoyl)oxy-2,2-bis[(3,5-dihydroxybenzoyl)oxymethyl]propoxy]methyl]-2-[(3,5-dihydroxybenzoyl)oxymethyl]propyl] 3,5-dihydroxybenzoate is sourced from PubChem (CID 158963214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).