methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate

C27H26O2 — CID 11834726

IUPACmethyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
SMILESCOC(=O)C12C(c3ccccc3)C(c3ccccc3)C1(c1ccccc1)C2(C)C
InChIInChI=1S/C27H26O2/c1-25(2)26(21-17-11-6-12-18-21)22(19-13-7-4-8-14-19)23(20-15-9-5-10-16-20)27(25,26)24(28)29-3/h4-18,22-23H,1-3H3
InChIKeyJBRHSQHVVGXSCZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.70
Rot. Bonds4

About methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate

methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate (PubChem CID 11834726) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
PubChem CID11834726
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Namemethyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
SMILESCOC(=O)C12C(c3ccccc3)C(c3ccccc3)C1(c1ccccc1)C2(C)C
InChIInChI=1S/C27H26O2/c1-25(2)26(21-17-11-6-12-18-21)22(19-13-7-4-8-14-19)23(20-15-9-5-10-16-20)27(25,26)24(28)29-3/h4-18,22-23H,1-3H3
InChIKeyJBRHSQHVVGXSCZ-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate 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 methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate (CID 11834726) is methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate is COC(=O)C12C(c3ccccc3)C(c3ccccc3)C1(c1ccccc1)C2(C)C.
What is the InChIKey of methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate?
The InChIKey is JBRHSQHVVGXSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O2/c1-25(2)26(21-17-11-6-12-18-21)22(19-13-7-4-8-14-19)23(20-15-9-5-10-16-20)27(25,26)24(28)29-3/h4-18,22-23H,1-3H3.
What are the key properties of methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate?
methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate is sourced from PubChem (CID 11834726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).