[2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate

C46H46O16 — CID 141300571

IUPAC[2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate
SMILESCC(C)(C)OC(=O)Oc1ccccc1C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)c3ccccc3OC(=O)OC(C)(C)C)c2OC(C)(C)C=O)c1OC(C)(C)C=O
InChIInChI=1S/C46H46O16/c1-43(2,3)59-41(53)55-33-23-13-11-17-27(33)35(49)29-19-15-21-31(37(29)57-45(7,8)25-47)39(51)61-62-40(52)32-22-16-20-30(38(32)58-46(9,10)26-48)36(50)28-18-12-14-24-34(28)56-42(54)60-44(4,5)6/h11-26H,1-10H3
InChIKeyNDVQELAJDLOMBE-UHFFFAOYSA-N
MW854.86 g/mol
LogP8.42
Rot. Bonds14

About [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate

[2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate (PubChem CID 141300571) has the molecular formula C46H46O16 and a molecular weight of 854.86 g/mol. Its IUPAC name is [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate.

Molecular Properties

Compound Name[2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate
PubChem CID141300571
Molecular FormulaC46H46O16
Molecular Weight854.86 g/mol
Exact Mass854.28
IUPAC Name[2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate
SMILESCC(C)(C)OC(=O)Oc1ccccc1C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)c3ccccc3OC(=O)OC(C)(C)C)c2OC(C)(C)C=O)c1OC(C)(C)C=O
InChIInChI=1S/C46H46O16/c1-43(2,3)59-41(53)55-33-23-13-11-17-27(33)35(49)29-19-15-21-31(37(29)57-45(7,8)25-47)39(51)61-62-40(52)32-22-16-20-30(38(32)58-46(9,10)26-48)36(50)28-18-12-14-24-34(28)56-42(54)60-44(4,5)6/h11-26H,1-10H3
InChIKeyNDVQELAJDLOMBE-UHFFFAOYSA-N
XLogP8.42
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.86
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
CID 126660621
benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate
CID 53245214
tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 90274823
tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
CID 89353926
phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 89021058
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 89021054
tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate
CID 58497971
tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate
CID 155713367
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
CID 53244290

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate?
The IUPAC name of [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate (CID 141300571) is [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate.
What is the SMILES notation for [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate?
The canonical SMILES for [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate is CC(C)(C)OC(=O)Oc1ccccc1C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)c3ccccc3OC(=O)OC(C)(C)C)c2OC(C)(C)C=O)c1OC(C)(C)C=O.
What is the InChIKey of [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate?
The InChIKey is NDVQELAJDLOMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O16/c1-43(2,3)59-41(53)55-33-23-13-11-17-27(33)35(49)29-19-15-21-31(37(29)57-45(7,8)25-47)39(51)61-62-40(52)32-22-16-20-30(38(32)58-46(9,10)26-48)36(50)28-18-12-14-24-34(28)56-42(54)60-44(4,5)6/h11-26H,1-10H3.
What are the key properties of [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate?
[2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate has a molecular weight of 854.86 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate is sourced from PubChem (CID 141300571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).