5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]

C50H48O4S — CID 69097288

About 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]

5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] (PubChem CID 69097288) has the molecular formula C50H48O4S and a molecular weight of 745.00 g/mol. Its IUPAC name is 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane].

Molecular Properties

• Compound Name: 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
• PubChem CID: 69097288
• Molecular Formula: C50H48O4S
• Molecular Weight: 745.00 g/mol
• Exact Mass: 744.33
• IUPAC Name: 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
• SMILES: COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(Oc6ccccc6)c(SC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C50H48O4S/c1-47(2)29-48(3,4)31-49(30-47)41-16-12-11-15-37(41)44-39-27-42(53-36-13-9-8-10-14-36)43(55-7)28-40(39)46-38(45(44)49)25-26-50(54-46,32-17-21-34(51-5)22-18-32)33-19-23-35(52-6)24-20-33/h8-28H,29-31H2,1-7H3
• InChIKey: YBUONNPFKZCDHO-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.00
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]?

The IUPAC name of 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] (CID 69097288) is 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane].

What is the SMILES notation for 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]?

The canonical SMILES for 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(Oc6ccccc6)c(SC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.

What is the InChIKey of 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]?

The InChIKey is YBUONNPFKZCDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48O4S/c1-47(2)29-48(3,4)31-49(30-47)41-16-12-11-15-37(41)44-39-27-42(53-36-13-9-8-10-14-36)43(55-7)28-40(39)46-38(45(44)49)25-26-50(54-46,32-17-21-34(51-5)22-18-32)33-19-23-35(52-6)24-20-33/h8-28H,29-31H2,1-7H3.

What are the key properties of 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]?

5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] has a molecular weight of 745.00 g/mol, XLogP of 13.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] is sourced from PubChem (CID 69097288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).