[4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate

C61H80O12 — CID 145272245

About [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate

[4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate (PubChem CID 145272245) has the molecular formula C61H80O12 and a molecular weight of 1005.30 g/mol. Its IUPAC name is [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate
• PubChem CID: 145272245
• Molecular Formula: C61H80O12
• Molecular Weight: 1005.30 g/mol
• Exact Mass: 1004.56
• IUPAC Name: [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate
• SMILES: Cc1cc(C2(c3ccc(OC(=O)OC(C)(C)C)c(C)c3)CCC(CC3CCC(c4ccc(OC(=O)OC(C)(C)C)c(C)c4)(c4ccc(OC(=O)OC(C)(C)C)c(C)c4)CC3)CC2)ccc1OC(=O)OC(C)(C)C
• InChI: InChI=1S/C61H80O12/c1-38-33-44(17-21-48(38)66-52(62)70-56(5,6)7)60(45-18-22-49(39(2)34-45)67-53(63)71-57(8,9)10)29-25-42(26-30-60)37-43-27-31-61(32-28-43,46-19-23-50(40(3)35-46)68-54(64)72-58(11,12)13)47-20-24-51(41(4)36-47)69-55(65)73-59(14,15)16/h17-24,33-36,42-43H,25-32,37H2,1-16H3
• InChIKey: XJVFTPNMKIVSIE-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.30
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate?

The IUPAC name of [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate (CID 145272245) is [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate.

What is the SMILES notation for [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate?

The canonical SMILES for [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate is Cc1cc(C2(c3ccc(OC(=O)OC(C)(C)C)c(C)c3)CCC(CC3CCC(c4ccc(OC(=O)OC(C)(C)C)c(C)c4)(c4ccc(OC(=O)OC(C)(C)C)c(C)c4)CC3)CC2)ccc1OC(=O)OC(C)(C)C.

What is the InChIKey of [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate?

The InChIKey is XJVFTPNMKIVSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H80O12/c1-38-33-44(17-21-48(38)66-52(62)70-56(5,6)7)60(45-18-22-49(39(2)34-45)67-53(63)71-57(8,9)10)29-25-42(26-30-60)37-43-27-31-61(32-28-43,46-19-23-50(40(3)35-46)68-54(64)72-58(11,12)13)47-20-24-51(41(4)36-47)69-55(65)73-59(14,15)16/h17-24,33-36,42-43H,25-32,37H2,1-16H3.

What are the key properties of [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate?

[4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate has a molecular weight of 1005.30 g/mol, XLogP of 16.22, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[4,4-bis[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]methyl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclohexyl]-2-methylphenyl] tert-butyl carbonate is sourced from PubChem (CID 145272245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).