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

C53H80O14 — CID 118136778

IUPAC[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
SMILESCc1cc(CCC(=O)OCC(C)(C)C2OCC3(CO2)COC(C(C)(C)COC(=O)CCc2cc(C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)OC3)cc(C(C)(C)C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C53H80O14/c1-33-23-35(25-37(47(3,4)5)41(33)64-45(56)66-49(9,10)11)19-21-39(54)58-27-51(15,16)43-60-29-53(30-61-43)31-62-44(63-32-53)52(17,18)28-59-40(55)22-20-36-24-34(2)42(38(26-36)48(6,7)8)65-46(57)67-50(12,13)14/h23-26,43-44H,19-22,27-32H2,1-18H3
InChIKeyXRGHOSFLGXSHTK-UHFFFAOYSA-N
MW941.21 g/mol
LogP10.96
Rot. Bonds14

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

[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 118136778) has the molecular formula C53H80O14 and a molecular weight of 941.21 g/mol. Its IUPAC name is [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

Compound Name[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
PubChem CID118136778
Molecular FormulaC53H80O14
Molecular Weight941.21 g/mol
Exact Mass940.55
IUPAC Name[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
SMILESCc1cc(CCC(=O)OCC(C)(C)C2OCC3(CO2)COC(C(C)(C)COC(=O)CCc2cc(C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)OC3)cc(C(C)(C)C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C53H80O14/c1-33-23-35(25-37(47(3,4)5)41(33)64-45(56)66-49(9,10)11)19-21-39(54)58-27-51(15,16)43-60-29-53(30-61-43)31-62-44(63-32-53)52(17,18)28-59-40(55)22-20-36-24-34(2)42(38(26-36)48(6,7)8)65-46(57)67-50(12,13)14/h23-26,43-44H,19-22,27-32H2,1-18H3
InChIKeyXRGHOSFLGXSHTK-UHFFFAOYSA-N
XLogP10.96
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.21
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
The IUPAC name of [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 118136778) is [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.
What is the SMILES notation for [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
The canonical SMILES for [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is Cc1cc(CCC(=O)OCC(C)(C)C2OCC3(CO2)COC(C(C)(C)COC(=O)CCc2cc(C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)OC3)cc(C(C)(C)C)c1OC(=O)OC(C)(C)C.
What is the InChIKey of [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
The InChIKey is XRGHOSFLGXSHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H80O14/c1-33-23-35(25-37(47(3,4)5)41(33)64-45(56)66-49(9,10)11)19-21-39(54)58-27-51(15,16)43-60-29-53(30-61-43)31-62-44(63-32-53)52(17,18)28-59-40(55)22-20-36-24-34(2)42(38(26-36)48(6,7)8)65-46(57)67-50(12,13)14/h23-26,43-44H,19-22,27-32H2,1-18H3.
What are the key properties of [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 941.21 g/mol, XLogP of 10.96, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 118136778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).