[2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate

C57H72O14 — CID 118443352

About [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate

[2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate (PubChem CID 118443352) has the molecular formula C57H72O14 and a molecular weight of 981.19 g/mol. Its IUPAC name is [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate.

Molecular Properties

• Compound Name: [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate
• PubChem CID: 118443352
• Molecular Formula: C57H72O14
• Molecular Weight: 981.19 g/mol
• Exact Mass: 980.49
• IUPAC Name: [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate
• SMILES: Cc1cc(CCC(=O)OCC(C)(C)C2OCC3(CO2)COC(C(C)(C)COC(=O)c2cc(C)c(OC(=O)OCc4ccccc4)c(C(C)(C)C)c2)OC3)cc(C(C)(C)C)c1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C57H72O14/c1-37-25-41(27-43(53(3,4)5)46(37)70-51(60)62-29-39-19-15-13-16-20-39)23-24-45(58)64-31-55(9,10)49-66-33-57(34-67-49)35-68-50(69-36-57)56(11,12)32-65-48(59)42-26-38(2)47(44(28-42)54(6,7)8)71-52(61)63-30-40-21-17-14-18-22-40/h13-22,25-28,49-50H,23-24,29-36H2,1-12H3
• InChIKey: KCRXPWIZHAGLHS-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.19
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate?

The IUPAC name of [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate (CID 118443352) is [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate.

What is the SMILES notation for [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate?

The canonical SMILES for [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate is Cc1cc(CCC(=O)OCC(C)(C)C2OCC3(CO2)COC(C(C)(C)COC(=O)c2cc(C)c(OC(=O)OCc4ccccc4)c(C(C)(C)C)c2)OC3)cc(C(C)(C)C)c1OC(=O)OCc1ccccc1.

What is the InChIKey of [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate?

The InChIKey is KCRXPWIZHAGLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72O14/c1-37-25-41(27-43(53(3,4)5)46(37)70-51(60)62-29-39-19-15-13-16-20-39)23-24-45(58)64-31-55(9,10)49-66-33-57(34-67-49)35-68-50(69-36-57)56(11,12)32-65-48(59)42-26-38(2)47(44(28-42)54(6,7)8)71-52(61)63-30-40-21-17-14-18-22-40/h13-22,25-28,49-50H,23-24,29-36H2,1-12H3.

What are the key properties of [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate?

[2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate has a molecular weight of 981.19 g/mol, XLogP of 11.45, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate is sourced from PubChem (CID 118443352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).