2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride

C77H67Cl3O10S2 — CID 162088297

About 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride

2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride (PubChem CID 162088297) has the molecular formula C77H67Cl3O10S2 and a molecular weight of 1322.87 g/mol. Its IUPAC name is 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride.

Molecular Properties

• Compound Name: 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride
• PubChem CID: 162088297
• Molecular Formula: C77H67Cl3O10S2
• Molecular Weight: 1322.87 g/mol
• Exact Mass: 1320.32
• IUPAC Name: 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride
• SMILES: C.COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)OCCO)cc1.COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)OCCOC(=S)Cl)cc1.S=C(Cl)Cl
• InChI: InChI=1S/C38H31ClO5S.C37H32O5.CCl2S.CH4/c1-37(43-23-22-42-36(39)45)32-11-7-6-10-30(32)33-28-8-4-5-9-29(28)35-31(34(33)37)20-21-38(44-35,24-12-16-26(40-2)17-13-24)25-14-18-27(41-3)19-15-25;1-36(41-23-22-38)32-11-7-6-10-30(32)33-28-8-4-5-9-29(28)35-31(34(33)36)20-21-37(42-35,24-12-16-26(39-2)17-13-24)25-14-18-27(40-3)19-15-25;2-1(3)4;/h4-21H,22-23H2,1-3H3;4-21,38H,22-23H2,1-3H3;;1H4
• InChIKey: ZDGNWSRPBRCFMP-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.87
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride?

The IUPAC name of 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride (CID 162088297) is 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride.

What is the SMILES notation for 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride?

The canonical SMILES for 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride is C.COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)OCCO)cc1.COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)OCCOC(=S)Cl)cc1.S=C(Cl)Cl.

What is the InChIKey of 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride?

The InChIKey is ZDGNWSRPBRCFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClO5S.C37H32O5.CCl2S.CH4/c1-37(43-23-22-42-36(39)45)32-11-7-6-10-30(32)33-28-8-4-5-9-29(28)35-31(34(33)37)20-21-38(44-35,24-12-16-26(40-2)17-13-24)25-14-18-27(41-3)19-15-25;1-36(41-23-22-38)32-11-7-6-10-30(32)33-28-8-4-5-9-29(28)35-31(34(33)36)20-21-37(42-35,24-12-16-26(39-2)17-13-24)25-14-18-27(40-3)19-15-25;2-1(3)4;/h4-21H,22-23H2,1-3H3;4-21,38H,22-23H2,1-3H3;;1H4.

What are the key properties of 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride?

2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride has a molecular weight of 1322.87 g/mol, XLogP of 18.85, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethanol;O-[2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl] chloromethanethioate;methane;thiocarbonyl dichloride is sourced from PubChem (CID 162088297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).