6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane

C99H168O23S — CID 158234450

About 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane

6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane (PubChem CID 158234450) has the molecular formula C99H168O23S and a molecular weight of 1758.48 g/mol. Its IUPAC name is 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane
• PubChem CID: 158234450
• Molecular Formula: C99H168O23S
• Molecular Weight: 1758.48 g/mol
• Exact Mass: 1757.17
• IUPAC Name: 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CC(C)OC1C2CC(C1OC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C3CC(CC3C(=O)OC(C)(C)C)C1C1C(C)C3CC(C(=O)O)C1C3)C1C(=O)OCC21.CC1C2CC(C(=O)O)C(C2)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC1C2CC(C3COC(=O)C32)C1SC1CCCCC1
• InChI: InChI=1S/C45H62O11S.C42H58O12.12CH4/c1-19-20-12-23(26(13-20)38(46)47)31(19)32-21-14-24(27(15-21)40(49)56-44(2,3)4)34(32)35-29(39(48)55-42(35)51)17-45(5,6)43(52)54-36-28-16-25(30-18-53-41(50)33(28)30)37(36)57-22-10-8-7-9-11-22;1-16(2)51-33-22-13-25(30-27(22)15-50-38(30)47)34(33)52-40(49)42(7,8)14-26-32(39(48)53-36(26)45)31-21-11-19(12-24(21)37(46)54-41(4,5)6)29(31)28-17(3)18-9-20(28)23(10-18)35(43)44;;;;;;;;;;;;/h19-37H,7-18H2,1-6H3,(H,46,47);16-34H,9-15H2,1-8H3,(H,43,44);12*1H4
• InChIKey: GEUDHKAKGHDXKT-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 328.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.48
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane?

The IUPAC name of 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane (CID 158234450) is 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane.

What is the SMILES notation for 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane?

The canonical SMILES for 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane is C.C.C.C.C.C.C.C.C.C.C.C.CC(C)OC1C2CC(C1OC(=O)C(C)(C)CC1C(=O)OC(=O)C1C1C3CC(CC3C(=O)OC(C)(C)C)C1C1C(C)C3CC(C(=O)O)C1C3)C1C(=O)OCC21.CC1C2CC(C(=O)O)C(C2)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC1C2CC(C3COC(=O)C32)C1SC1CCCCC1.

What is the InChIKey of 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane?

The InChIKey is GEUDHKAKGHDXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62O11S.C42H58O12.12CH4/c1-19-20-12-23(26(13-20)38(46)47)31(19)32-21-14-24(27(15-21)40(49)56-44(2,3)4)34(32)35-29(39(48)55-42(35)51)17-45(5,6)43(52)54-36-28-16-25(30-18-53-41(50)33(28)30)37(36)57-22-10-8-7-9-11-22;1-16(2)51-33-22-13-25(30-27(22)15-50-38(30)47)34(33)52-40(49)42(7,8)14-26-32(39(48)53-36(26)45)31-21-11-19(12-24(21)37(46)54-41(4,5)6)29(31)28-17(3)18-9-20(28)23(10-18)35(43)44;;;;;;;;;;;;/h19-37H,7-18H2,1-6H3,(H,46,47);16-34H,9-15H2,1-8H3,(H,43,44);12*1H4.

What are the key properties of 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane?

6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane has a molecular weight of 1758.48 g/mol, XLogP of 19.45, 20 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[3-[(9-cyclohexylsulfanyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;6-[3-[4-[2,2-dimethyl-3-oxo-3-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]propyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid;methane is sourced from PubChem (CID 158234450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).