2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate

C50H46O6 — CID 88986373

About 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate (PubChem CID 88986373) has the molecular formula C50H46O6 and a molecular weight of 742.91 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate.

Molecular Properties

• Compound Name: 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate
• PubChem CID: 88986373
• Molecular Formula: C50H46O6
• Molecular Weight: 742.91 g/mol
• Exact Mass: 742.33
• IUPAC Name: 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate
• SMILES: C=C(C)C(=O)OCCOC(=O)c1ccc(C2=CC3=C(CC2)c2c(c4c(c5cc(OC)c(CC)cc25)OC(c2ccccc2)(c2ccccc2)C=C4)C3(C)C)cc1
• InChI: InChI=1S/C50H46O6/c1-7-32-28-40-41(30-43(32)53-6)46-39(24-25-50(56-46,36-14-10-8-11-15-36)37-16-12-9-13-17-37)45-44(40)38-23-22-35(29-42(38)49(45,4)5)33-18-20-34(21-19-33)48(52)55-27-26-54-47(51)31(2)3/h8-21,24-25,28-30H,2,7,22-23,26-27H2,1,3-6H3
• InChIKey: MYBJPEGCLNJVAB-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.91
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate?

The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate (CID 88986373) is 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate.

What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate?

The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(C2=CC3=C(CC2)c2c(c4c(c5cc(OC)c(CC)cc25)OC(c2ccccc2)(c2ccccc2)C=C4)C3(C)C)cc1.

What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate?

The InChIKey is MYBJPEGCLNJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O6/c1-7-32-28-40-41(30-43(32)53-6)46-39(24-25-50(56-46,36-14-10-8-11-15-36)37-16-12-9-13-17-37)45-44(40)38-23-22-35(29-42(38)49(45,4)5)33-18-20-34(21-19-33)48(52)55-27-26-54-47(51)31(2)3/h8-21,24-25,28-30H,2,7,22-23,26-27H2,1,3-6H3.

What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate?

2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate has a molecular weight of 742.91 g/mol, XLogP of 10.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-(11-ethyl-10-methoxy-21,21-dimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),18-octaen-18-yl)benzoate is sourced from PubChem (CID 88986373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).