5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C42H34O3 — CID 170015401

About 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 170015401) has the molecular formula C42H34O3 and a molecular weight of 586.73 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• PubChem CID: 170015401
• Molecular Formula: C42H34O3
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.25
• IUPAC Name: 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• SMILES: COc1ccc(C2(c3ccc(Oc4ccccc4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C)cc2C4(C)C)cc1
• InChI: InChI=1S/C42H34O3/c1-27-14-23-35-37(26-27)41(2,3)39-36-24-25-42(28-15-19-30(43-4)20-16-28,45-40(36)34-13-9-8-12-33(34)38(35)39)29-17-21-32(22-18-29)44-31-10-6-5-7-11-31/h5-26H,1-4H3
• InChIKey: IBJLGQZRDYGYNK-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The IUPAC name of 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 170015401) is 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The canonical SMILES for 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is COc1ccc(C2(c3ccc(Oc4ccccc4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C)cc2C4(C)C)cc1.

What is the InChIKey of 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The InChIKey is IBJLGQZRDYGYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O3/c1-27-14-23-35-37(26-27)41(2,3)39-36-24-25-42(28-15-19-30(43-4)20-16-28,45-40(36)34-13-9-8-12-33(34)38(35)39)29-17-21-32(22-18-29)44-31-10-6-5-7-11-31/h5-26H,1-4H3.

What are the key properties of 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 586.73 g/mol, XLogP of 10.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 170015401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).