21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

C37H32O2 — CID 169306994

About 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (PubChem CID 169306994) has the molecular formula C37H32O2 and a molecular weight of 508.66 g/mol. Its IUPAC name is 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• PubChem CID: 169306994
• Molecular Formula: C37H32O2
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.24
• IUPAC Name: 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• SMILES: CCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(OC)cc2)C=C1
• InChI: InChI=1S/C37H32O2/c1-4-36(5-2)32-18-12-11-17-30(32)33-28-15-9-10-16-29(28)35-31(34(33)36)23-24-37(39-35,25-13-7-6-8-14-25)26-19-21-27(38-3)22-20-26/h6-24H,4-5H2,1-3H3
• InChIKey: WVGBUHQTLTVARE-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The IUPAC name of 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (CID 169306994) is 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

What is the SMILES notation for 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The canonical SMILES for 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is CCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(OC)cc2)C=C1.

What is the InChIKey of 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The InChIKey is WVGBUHQTLTVARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O2/c1-4-36(5-2)32-18-12-11-17-30(32)33-28-15-9-10-16-29(28)35-31(34(33)36)23-24-37(39-35,25-13-7-6-8-14-25)26-19-21-27(38-3)22-20-26/h6-24H,4-5H2,1-3H3.

What are the key properties of 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene has a molecular weight of 508.66 g/mol, XLogP of 9.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 169306994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).