benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate

C32H38O4 — CID 11799142

IUPACbenzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
SMILESC=C[C@H]1C(=O)O[C@@H]1CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38O4/c1-5-28-29(35-32(28)34)19-13-12-14-23(2)20-24(3)21-25(4)22-30(33)36-31(26-15-8-6-9-16-26)27-17-10-7-11-18-27/h5-11,15-18,21-23,28-29,31H,1,12-14,19-20H2,2-4H3/b24-21+,25-22+/t23-,28-,29-/m1/s1
InChIKeyVCMUOFRGBSVADH-AAEJFGJPSA-N
MW486.65 g/mol
LogP7.53
Rot. Bonds13

About benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate

benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate (PubChem CID 11799142) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate.

Molecular Properties

Compound Namebenzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
PubChem CID11799142
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Namebenzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
SMILESC=C[C@H]1C(=O)O[C@@H]1CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38O4/c1-5-28-29(35-32(28)34)19-13-12-14-23(2)20-24(3)21-25(4)22-30(33)36-31(26-15-8-6-9-16-26)27-17-10-7-11-18-27/h5-11,15-18,21-23,28-29,31H,1,12-14,19-20H2,2-4H3/b24-21+,25-22+/t23-,28-,29-/m1/s1
InChIKeyVCMUOFRGBSVADH-AAEJFGJPSA-N
XLogP7.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate 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 benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
The IUPAC name of benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate (CID 11799142) is benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate.
What is the SMILES notation for benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
The canonical SMILES for benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate is C=C[C@H]1C(=O)O[C@@H]1CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
The InChIKey is VCMUOFRGBSVADH-AAEJFGJPSA-N. The full InChI is InChI=1S/C32H38O4/c1-5-28-29(35-32(28)34)19-13-12-14-23(2)20-24(3)21-25(4)22-30(33)36-31(26-15-8-6-9-16-26)27-17-10-7-11-18-27/h5-11,15-18,21-23,28-29,31H,1,12-14,19-20H2,2-4H3/b24-21+,25-22+/t23-,28-,29-/m1/s1.
What are the key properties of benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate has a molecular weight of 486.65 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2E,4E,7R)-11-[(2R,3R)-3-ethenyl-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate is sourced from PubChem (CID 11799142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).