[2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate

C55H78O7 — CID 145013133

IUPAC[2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(C(CC(C)c2cc(C3CCCCC3)c(OC(=O)OC(C)(C)C)cc2C)c2cc(C3CCCCC3)c(OCOC(C)(C)C)cc2C)cc1C1CCCCC1
InChIInChI=1S/C55H78O7/c1-35(43-31-47(41-23-17-13-18-24-41)52(29-36(43)2)61-53(57)62-55(9,10)11)27-49(45-33-48(42-25-19-14-20-26-42)51(30-38(45)4)60-39(5)56)44-32-46(40-21-15-12-16-22-40)50(28-37(44)3)58-34-59-54(6,7)8/h28-33,35,40-42,49H,12-27,34H2,1-11H3
InChIKeyKMGCLXHMMYQVDV-UHFFFAOYSA-N
MW851.22 g/mol
LogP15.47
Rot. Bonds13

About [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate

[2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate (PubChem CID 145013133) has the molecular formula C55H78O7 and a molecular weight of 851.22 g/mol. Its IUPAC name is [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate.

Molecular Properties

Compound Name[2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate
PubChem CID145013133
Molecular FormulaC55H78O7
Molecular Weight851.22 g/mol
Exact Mass850.57
IUPAC Name[2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(C(CC(C)c2cc(C3CCCCC3)c(OC(=O)OC(C)(C)C)cc2C)c2cc(C3CCCCC3)c(OCOC(C)(C)C)cc2C)cc1C1CCCCC1
InChIInChI=1S/C55H78O7/c1-35(43-31-47(41-23-17-13-18-24-41)52(29-36(43)2)61-53(57)62-55(9,10)11)27-49(45-33-48(42-25-19-14-20-26-42)51(30-38(45)4)60-39(5)56)44-32-46(40-21-15-12-16-22-40)50(28-37(44)3)58-34-59-54(6,7)8/h28-33,35,40-42,49H,12-27,34H2,1-11H3
InChIKeyKMGCLXHMMYQVDV-UHFFFAOYSA-N
XLogP15.47
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.22
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate?
The IUPAC name of [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate (CID 145013133) is [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate.
What is the SMILES notation for [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate?
The canonical SMILES for [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate is CC(=O)Oc1cc(C)c(C(CC(C)c2cc(C3CCCCC3)c(OC(=O)OC(C)(C)C)cc2C)c2cc(C3CCCCC3)c(OCOC(C)(C)C)cc2C)cc1C1CCCCC1.
What is the InChIKey of [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate?
The InChIKey is KMGCLXHMMYQVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H78O7/c1-35(43-31-47(41-23-17-13-18-24-41)52(29-36(43)2)61-53(57)62-55(9,10)11)27-49(45-33-48(42-25-19-14-20-26-42)51(30-38(45)4)60-39(5)56)44-32-46(40-21-15-12-16-22-40)50(28-37(44)3)58-34-59-54(6,7)8/h28-33,35,40-42,49H,12-27,34H2,1-11H3.
What are the key properties of [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate?
[2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate has a molecular weight of 851.22 g/mol, XLogP of 15.47, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate is sourced from PubChem (CID 145013133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).