[3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate

C88H84O32 — CID 89007242

IUPAC[3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate
SMILESCC(=O)Cc1ccccc1C(=O)OCC(COCC(COCc1ccccc1OC(C)=O)(COCC(COC(=O)c1ccccc1OC(C)=O)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C88H84O32/c1-55(89)41-63-25-9-11-27-65(63)79(97)107-49-87(50-109-81(99)67-29-13-20-36-74(67)116-58(4)92,51-110-82(100)68-30-14-21-37-75(68)117-59(5)93)46-105-44-86(43-104-42-64-26-10-18-34-72(64)114-56(2)90,48-108-80(98)66-28-12-19-35-73(66)115-57(3)91)45-106-47-88(52-111-83(101)69-31-15-22-38-76(69)118-60(6)94,53-112-84(102)70-32-16-23-39-77(70)119-61(7)95)54-113-85(103)71-33-17-24-40-78(71)120-62(8)96/h9-40H,41-54H2,1-8H3
InChIKeyQHDMQJSULWKLCJ-UHFFFAOYSA-N
MW1653.61 g/mol
LogP10.80
Rot. Bonds42

About [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate

[3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate (PubChem CID 89007242) has the molecular formula C88H84O32 and a molecular weight of 1653.61 g/mol. Its IUPAC name is [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate.

Molecular Properties

Compound Name[3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate
PubChem CID89007242
Molecular FormulaC88H84O32
Molecular Weight1653.61 g/mol
Exact Mass1652.49
IUPAC Name[3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate
SMILESCC(=O)Cc1ccccc1C(=O)OCC(COCC(COCc1ccccc1OC(C)=O)(COCC(COC(=O)c1ccccc1OC(C)=O)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C88H84O32/c1-55(89)41-63-25-9-11-27-65(63)79(97)107-49-87(50-109-81(99)67-29-13-20-36-74(67)116-58(4)92,51-110-82(100)68-30-14-21-37-75(68)117-59(5)93)46-105-44-86(43-104-42-64-26-10-18-34-72(64)114-56(2)90,48-108-80(98)66-28-12-19-35-73(66)115-57(3)91)45-106-47-88(52-111-83(101)69-31-15-22-38-76(69)118-60(6)94,53-112-84(102)70-32-16-23-39-77(70)119-61(7)95)54-113-85(103)71-33-17-24-40-78(71)120-62(8)96/h9-40H,41-54H2,1-8H3
InChIKeyQHDMQJSULWKLCJ-UHFFFAOYSA-N
XLogP10.80
TPSA412.96 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds42
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.61
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate with MolForge

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Related Compounds

[4-[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]butyl] 2-acetyloxybenzoate;2-O-[2,3,4,5,6,7,8-heptakis[(2-methoxycarbonylbenzoyl)oxy]octyl] 1-O-methyl benzene-1,2-dicarboxylate;2-O-[2-[[3-(2-methoxycarbonylbenzoyl)oxy-2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]propoxy]methyl]-2-[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate;2,3,4,5,6-pentakis[(2-acetyloxybenzoyl)oxy]hexyl 2-acetyloxybenzoate
CID 158538701
[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
CID 163829030
2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 58658121
(2-acetamidophenyl)methyl 2-acetyloxybenzoate
CID 20571663
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
CID 89125455
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
(2-acetyloxyphenyl)methyl acetate
CID 10889107
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate?
The IUPAC name of [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate (CID 89007242) is [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate.
What is the SMILES notation for [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate?
The canonical SMILES for [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate is CC(=O)Cc1ccccc1C(=O)OCC(COCC(COCc1ccccc1OC(C)=O)(COCC(COC(=O)c1ccccc1OC(C)=O)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O)(COC(=O)c1ccccc1OC(C)=O)COC(=O)c1ccccc1OC(C)=O.
What is the InChIKey of [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate?
The InChIKey is QHDMQJSULWKLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H84O32/c1-55(89)41-63-25-9-11-27-65(63)79(97)107-49-87(50-109-81(99)67-29-13-20-36-74(67)116-58(4)92,51-110-82(100)68-30-14-21-37-75(68)117-59(5)93)46-105-44-86(43-104-42-64-26-10-18-34-72(64)114-56(2)90,48-108-80(98)66-28-12-19-35-73(66)115-57(3)91)45-106-47-88(52-111-83(101)69-31-15-22-38-76(69)118-60(6)94,53-112-84(102)70-32-16-23-39-77(70)119-61(7)95)54-113-85(103)71-33-17-24-40-78(71)120-62(8)96/h9-40H,41-54H2,1-8H3.
What are the key properties of [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate?
[3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate has a molecular weight of 1653.61 g/mol, XLogP of 10.80, 42 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetyloxybenzoyl)oxy-2-[[2-[[3-(2-acetyloxybenzoyl)oxy-2,2-bis[(2-acetyloxybenzoyl)oxymethyl]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]-3-[(2-acetyloxyphenyl)methoxy]propoxy]methyl]-2-[(2-acetyloxybenzoyl)oxymethyl]propyl] 2-(2-oxopropyl)benzoate is sourced from PubChem (CID 89007242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).