1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate

C32H36O4 — CID 118284198

IUPAC1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)Oc1ccc(C2(c3ccc(C)cc3)CC(C)CCC(C)(C)C2)cc1
InChIInChI=1S/C32H36O4/c1-22-10-12-24(13-11-22)32(20-23(2)18-19-31(3,4)21-32)25-14-16-26(17-15-25)36-30(34)28-9-7-6-8-27(28)29(33)35-5/h6-17,23H,18-21H2,1-5H3
InChIKeyATMBLYQZZFLALI-UHFFFAOYSA-N
MW484.64 g/mol
LogP7.52
Rot. Bonds5

About 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate

1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate (PubChem CID 118284198) has the molecular formula C32H36O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate
PubChem CID118284198
Molecular FormulaC32H36O4
Molecular Weight484.64 g/mol
Exact Mass484.26
IUPAC Name1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)Oc1ccc(C2(c3ccc(C)cc3)CC(C)CCC(C)(C)C2)cc1
InChIInChI=1S/C32H36O4/c1-22-10-12-24(13-11-22)32(20-23(2)18-19-31(3,4)21-32)25-14-16-26(17-15-25)36-30(34)28-9-7-6-8-27(28)29(33)35-5/h6-17,23H,18-21H2,1-5H3
InChIKeyATMBLYQZZFLALI-UHFFFAOYSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate (CID 118284198) is 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)Oc1ccc(C2(c3ccc(C)cc3)CC(C)CCC(C)(C)C2)cc1.
What is the InChIKey of 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate?
The InChIKey is ATMBLYQZZFLALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O4/c1-22-10-12-24(13-11-22)32(20-23(2)18-19-31(3,4)21-32)25-14-16-26(17-15-25)36-30(34)28-9-7-6-8-27(28)29(33)35-5/h6-17,23H,18-21H2,1-5H3.
What are the key properties of 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate?
1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate has a molecular weight of 484.64 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 118284198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).