4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate

C94H85IO40 — CID 89337538

IUPAC4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate
SMILESO=C(CCC(=O)OC(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O)Oc1ccccc1C(=O)OCC(CO)OC(=O)CCC(=O)OC(COC(=O)c1ccccc1OC(=O)CCC(=O)OC(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O)COC(=O)c1ccccc1OC(I)CCC(=O)OC(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O
InChIInChI=1S/C94H85IO40/c95-78(37-38-79(103)129-56(47-120-86(110)60-19-1-10-28-69(60)97)48-121-87(111)61-20-2-11-29-70(61)98)133-75-34-16-7-25-66(75)92(116)126-53-59(54-127-94(118)68-27-9-18-36-77(68)135-85(109)44-42-83(107)131-58(51-124-90(114)64-23-5-14-32-73(64)101)52-125-91(115)65-24-6-15-33-74(65)102)132-81(105)40-39-80(104)128-55(45-96)46-119-93(117)67-26-8-17-35-76(67)134-84(108)43-41-82(106)130-57(49-122-88(112)62-21-3-12-30-71(62)99)50-123-89(113)63-22-4-13-31-72(63)100/h1-36,55-59,78,96-102H,37-54H2
InChIKeyIPUXUVILUHJKHA-UHFFFAOYSA-N
MW1981.58 g/mol
LogP9.56
Rot. Bonds49

About 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate

4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate (PubChem CID 89337538) has the molecular formula C94H85IO40 and a molecular weight of 1981.58 g/mol. Its IUPAC name is 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate.

Molecular Properties

Compound Name4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate
PubChem CID89337538
Molecular FormulaC94H85IO40
Molecular Weight1981.58 g/mol
Exact Mass1980.37
IUPAC Name4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate
SMILESO=C(CCC(=O)OC(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O)Oc1ccccc1C(=O)OCC(CO)OC(=O)CCC(=O)OC(COC(=O)c1ccccc1OC(=O)CCC(=O)OC(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O)COC(=O)c1ccccc1OC(I)CCC(=O)OC(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O
InChIInChI=1S/C94H85IO40/c95-78(37-38-79(103)129-56(47-120-86(110)60-19-1-10-28-69(60)97)48-121-87(111)61-20-2-11-29-70(61)98)133-75-34-16-7-25-66(75)92(116)126-53-59(54-127-94(118)68-27-9-18-36-77(68)135-85(109)44-42-83(107)131-58(51-124-90(114)64-23-5-14-32-73(64)101)52-125-91(115)65-24-6-15-33-74(65)102)132-81(105)40-39-80(104)128-55(45-96)46-119-93(117)67-26-8-17-35-76(67)134-84(108)43-41-82(106)130-57(49-122-88(112)62-21-3-12-30-71(62)99)50-123-89(113)63-22-4-13-31-72(63)100/h1-36,55-59,78,96-102H,37-54H2
InChIKeyIPUXUVILUHJKHA-UHFFFAOYSA-N
XLogP9.56
TPSA571.64 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds49
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001981.58
LogP ≤ 59.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate?
The IUPAC name of 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate (CID 89337538) is 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate.
What is the SMILES notation for 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate?
The canonical SMILES for 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate is O=C(CCC(=O)OC(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O)Oc1ccccc1C(=O)OCC(CO)OC(=O)CCC(=O)OC(COC(=O)c1ccccc1OC(=O)CCC(=O)OC(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O)COC(=O)c1ccccc1OC(I)CCC(=O)OC(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O.
What is the InChIKey of 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate?
The InChIKey is IPUXUVILUHJKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H85IO40/c95-78(37-38-79(103)129-56(47-120-86(110)60-19-1-10-28-69(60)97)48-121-87(111)61-20-2-11-29-70(61)98)133-75-34-16-7-25-66(75)92(116)126-53-59(54-127-94(118)68-27-9-18-36-77(68)135-85(109)44-42-83(107)131-58(51-124-90(114)64-23-5-14-32-73(64)101)52-125-91(115)65-24-6-15-33-74(65)102)132-81(105)40-39-80(104)128-55(45-96)46-119-93(117)67-26-8-17-35-76(67)134-84(108)43-41-82(106)130-57(49-122-88(112)62-21-3-12-30-71(62)99)50-123-89(113)63-22-4-13-31-72(63)100/h1-36,55-59,78,96-102H,37-54H2.
What are the key properties of 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate?
4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate has a molecular weight of 1981.58 g/mol, XLogP of 9.56, 49 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yl] 1-O-[2-[2-[4-[1-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-1-iodo-4-oxobutoxy]benzoyl]oxy-3-[2-[4-[1,3-bis[(2-hydroxybenzoyl)oxy]propan-2-yloxy]-4-oxobutanoyl]oxybenzoyl]oxypropan-2-yl]oxy-4-oxobutanoyl]oxy-3-hydroxypropoxy]carbonylphenyl] butanedioate is sourced from PubChem (CID 89337538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).