[5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol

C45H43F3O3S2 — CID 87693142

About [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol

[5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol (PubChem CID 87693142) has the molecular formula C45H43F3O3S2 and a molecular weight of 752.96 g/mol. Its IUPAC name is [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol.

Molecular Properties

• Compound Name: [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol
• PubChem CID: 87693142
• Molecular Formula: C45H43F3O3S2
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.26
• IUPAC Name: [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol
• SMILES: COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(CS)c(SC(F)(F)F)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C45H43F3O3S2/c1-41(2)24-42(3,4)26-43(25-41)36-10-8-7-9-32(36)38-34-21-27(23-52)37(53-45(46,47)48)22-35(34)40-33(39(38)43)19-20-44(51-40,28-11-15-30(49-5)16-12-28)29-13-17-31(50-6)18-14-29/h7-22,52H,23-26H2,1-6H3
• InChIKey: SWTOZEMGGWSSOA-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 27.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol?

The IUPAC name of [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol (CID 87693142) is [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol.

What is the SMILES notation for [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol?

The canonical SMILES for [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(CS)c(SC(F)(F)F)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-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol?

The InChIKey is SWTOZEMGGWSSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F3O3S2/c1-41(2)24-42(3,4)26-43(25-41)36-10-8-7-9-32(36)38-34-21-27(23-52)37(53-45(46,47)48)22-35(34)40-33(39(38)43)19-20-44(51-40,28-11-15-30(49-5)16-12-28)29-13-17-31(50-6)18-14-29/h7-22,52H,23-26H2,1-6H3.

What are the key properties of [5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol?

[5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol has a molecular weight of 752.96 g/mol, XLogP of 12.75, 6 rotatable bonds, 1 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-(trifluoromethylsulfanyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]methanethiol is sourced from PubChem (CID 87693142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).