[(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate

C68H94F6O10S5 — CID 157113073

About [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate

[(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate (PubChem CID 157113073) has the molecular formula C68H94F6O10S5 and a molecular weight of 1345.81 g/mol. Its IUPAC name is [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate
• PubChem CID: 157113073
• Molecular Formula: C68H94F6O10S5
• Molecular Weight: 1345.81 g/mol
• Exact Mass: 1344.54
• IUPAC Name: [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate
• SMILES: COc1cc(O)c2c(c1)SC[C@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C.COc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1)SC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C.COc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1)SC[C@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C
• InChI: InChI=1S/2C23H31F3O4S2.C22H32O2S/c2*1-20(2)8-6-9-21(3)17(20)7-10-22(4)18(21)13-31-16-12-14(29-5)11-15(19(16)22)30-32(27,28)23(24,25)26;1-20(2)8-6-9-21(3)17(20)7-10-22(4)18(21)13-25-16-12-14(24-5)11-15(23)19(16)22/h2*11-12,17-18H,6-10,13H2,1-5H3;11-12,17-18,23H,6-10,13H2,1-5H3/t17?,18-,21+,22-;17-,18+,21-,22+;17?,18-,21+,22-/m101/s1
• InChIKey: AHBPGCVBRRAARD-BMXJKGCGSA-N
• XLogP: 19.07
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.81
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate?

The IUPAC name of [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate (CID 157113073) is [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate?

The canonical SMILES for [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate is COc1cc(O)c2c(c1)SC[C@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C.COc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1)SC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C.COc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1)SC[C@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C.

What is the InChIKey of [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate?

The InChIKey is AHBPGCVBRRAARD-BMXJKGCGSA-N. The full InChI is InChI=1S/2C23H31F3O4S2.C22H32O2S/c2*1-20(2)8-6-9-21(3)17(20)7-10-22(4)18(21)13-31-16-12-14(29-5)11-15(19(16)22)30-32(27,28)23(24,25)26;1-20(2)8-6-9-21(3)17(20)7-10-22(4)18(21)13-25-16-12-14(24-5)11-15(23)19(16)22/h2*11-12,17-18H,6-10,13H2,1-5H3;11-12,17-18,23H,6-10,13H2,1-5H3/t17?,18-,21+,22-;17-,18+,21-,22+;17?,18-,21+,22-/m101/s1.

What are the key properties of [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate?

[(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate has a molecular weight of 1345.81 g/mol, XLogP of 19.07, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate;(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;[(4aS,4bR,10bR)-8-methoxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 157113073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).