4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate

C141H226NO22S6-3 — CID 158546528

About 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate

4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate (PubChem CID 158546528) has the molecular formula C141H226NO22S6-3 and a molecular weight of 2479.75 g/mol. Its IUPAC name is 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate.

Molecular Properties

• Compound Name: 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate
• PubChem CID: 158546528
• Molecular Formula: C141H226NO22S6-3
• Molecular Weight: 2479.75 g/mol
• Exact Mass: 2477.49
• IUPAC Name: 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate
• SMILES: CC(C)(C)S.CC(C)(C)S(=O)(=O)CC1CCC(CCc2cccc(C3(O)CCOCC3)c2)CC1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)CN1C(=O)c2ccc(CCC3CCC(C)CC3)cc2C1=O.CC1CCC(CCc2ccc(C3(O)CCOCC3)cc2)CC1.CC1CCC(CCc2ccc(C3CCOCC3)cc2)CC1.CC1CCC(CCc2cccc(C3CCOCC3)c2)CC1.Cc1cc(=O)oc2cc(CCCCCCCS(=O)(=O)C(C)C)ccc12.O.O
• InChI: InChI=1S/C24H38O4S.C21H29NO2.C20H28O4S.C20H30O2.2C20H30O.3C4H10O2S.C4H10S.2H2O/c1-23(2,3)29(26,27)18-21-11-8-19(9-12-21)7-10-20-5-4-6-22(17-20)24(25)13-15-28-16-14-24;1-14(2)13-22-20(23)18-11-10-17(12-19(18)21(22)24)9-8-16-6-4-15(3)5-7-16;1-15(2)25(22,23)12-8-6-4-5-7-9-17-10-11-18-16(3)13-20(21)24-19(18)14-17;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20(21)12-14-22-15-13-20;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-14-21-15-13-20;1-16-5-7-17(8-6-16)9-10-18-3-2-4-20(15-18)19-11-13-21-14-12-19;3*1-4(2,3)7(5)6;1-4(2,3)5;;/h4-6,17,19,21,25H,7-16,18H2,1-3H3;10-12,14-16H,4-9,13H2,1-3H3;10-11,13-15H,4-9,12H2,1-3H3;8-11,16-17,21H,2-7,12-15H2,1H3;8-11,16-17,20H,2-7,12-15H2,1H3;2-4,15-17,19H,5-14H2,1H3;3*1-3H3,(H,5,6);5H,1-3H3;2*1H2/p-3
• InChIKey: IFBJBJZGPBVLRE-UHFFFAOYSA-K
• XLogP: 30.93
• TPSA: 396.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2479.75
LogP ≤ 5	30.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate?

The IUPAC name of 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate (CID 158546528) is 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate.

What is the SMILES notation for 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate?

The canonical SMILES for 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate is CC(C)(C)S.CC(C)(C)S(=O)(=O)CC1CCC(CCc2cccc(C3(O)CCOCC3)c2)CC1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)CN1C(=O)c2ccc(CCC3CCC(C)CC3)cc2C1=O.CC1CCC(CCc2ccc(C3(O)CCOCC3)cc2)CC1.CC1CCC(CCc2ccc(C3CCOCC3)cc2)CC1.CC1CCC(CCc2cccc(C3CCOCC3)c2)CC1.Cc1cc(=O)oc2cc(CCCCCCCS(=O)(=O)C(C)C)ccc12.O.O.

What is the InChIKey of 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate?

The InChIKey is IFBJBJZGPBVLRE-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H38O4S.C21H29NO2.C20H28O4S.C20H30O2.2C20H30O.3C4H10O2S.C4H10S.2H2O/c1-23(2,3)29(26,27)18-21-11-8-19(9-12-21)7-10-20-5-4-6-22(17-20)24(25)13-15-28-16-14-24;1-14(2)13-22-20(23)18-11-10-17(12-19(18)21(22)24)9-8-16-6-4-15(3)5-7-16;1-15(2)25(22,23)12-8-6-4-5-7-9-17-10-11-18-16(3)13-20(21)24-19(18)14-17;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20(21)12-14-22-15-13-20;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-14-21-15-13-20;1-16-5-7-17(8-6-16)9-10-18-3-2-4-20(15-18)19-11-13-21-14-12-19;3*1-4(2,3)7(5)6;1-4(2,3)5;;/h4-6,17,19,21,25H,7-16,18H2,1-3H3;10-12,14-16H,4-9,13H2,1-3H3;10-11,13-15H,4-9,12H2,1-3H3;8-11,16-17,21H,2-7,12-15H2,1H3;8-11,16-17,20H,2-7,12-15H2,1H3;2-4,15-17,19H,5-14H2,1H3;3*1-3H3,(H,5,6);5H,1-3H3;2*1H2/p-3.

What are the key properties of 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate?

4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate has a molecular weight of 2479.75 g/mol, XLogP of 30.93, 32 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;5-[2-(4-methylcyclohexyl)ethyl]-2-(2-methylpropyl)isoindole-1,3-dione;4-[3-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxane;4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]oxan-4-ol;tris(2-methylpropane-2-sulfinate);2-methylpropane-2-thiol;4-methyl-7-(7-propan-2-ylsulfonylheptyl)chromen-2-one;dihydrate is sourced from PubChem (CID 158546528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).