tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate

C20H25F6NO8S2 — CID 10817131

IUPACtert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]2[C@@H]1CC[C@]1(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]21
InChIInChI=1S/C20H25F6NO8S2/c1-17(2,3)33-16(28)27-13-9-10-18(4)12(6-7-14(18)34-36(29,30)19(21,22)23)11(13)5-8-15(27)35-37(31,32)20(24,25)26/h7-8,11-13H,5-6,9-10H2,1-4H3/t11-,12-,13-,18-/m0/s1
InChIKeyKEVFXLAVSUVFET-RSLFNQERSA-N
MW585.54 g/mol
LogP4.89
Rot. Bonds4

About tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate

tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate (PubChem CID 10817131) has the molecular formula C20H25F6NO8S2 and a molecular weight of 585.54 g/mol. Its IUPAC name is tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate
PubChem CID10817131
Molecular FormulaC20H25F6NO8S2
Molecular Weight585.54 g/mol
Exact Mass585.09
IUPAC Nametert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]2[C@@H]1CC[C@]1(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]21
InChIInChI=1S/C20H25F6NO8S2/c1-17(2,3)33-16(28)27-13-9-10-18(4)12(6-7-14(18)34-36(29,30)19(21,22)23)11(13)5-8-15(27)35-37(31,32)20(24,25)26/h7-8,11-13H,5-6,9-10H2,1-4H3/t11-,12-,13-,18-/m0/s1
InChIKeyKEVFXLAVSUVFET-RSLFNQERSA-N
XLogP4.89
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate with MolForge

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Related Compounds

[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 121403655
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
CID 19932518
[(5R,8R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 88584280
[(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate
CID 86641189
[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate
CID 56993881
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate
CID 90450655
[(3R,5S,8R,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 25068062
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
CID 172608101
1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
CID 175703009
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
CID 58779672

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate?
The IUPAC name of tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate (CID 10817131) is tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate.
What is the SMILES notation for tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate?
The canonical SMILES for tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate is CC(C)(C)OC(=O)N1C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]2[C@@H]1CC[C@]1(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]21.
What is the InChIKey of tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate?
The InChIKey is KEVFXLAVSUVFET-RSLFNQERSA-N. The full InChI is InChI=1S/C20H25F6NO8S2/c1-17(2,3)33-16(28)27-13-9-10-18(4)12(6-7-14(18)34-36(29,30)19(21,22)23)11(13)5-8-15(27)35-37(31,32)20(24,25)26/h7-8,11-13H,5-6,9-10H2,1-4H3/t11-,12-,13-,18-/m0/s1.
What are the key properties of tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate?
tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate has a molecular weight of 585.54 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,6aS,9aS,9bS)-6a-methyl-3,7-bis(trifluoromethylsulfonyloxy)-4a,5,6,9,9a,9b-hexahydro-1H-cyclopenta[f]quinoline-4-carboxylate is sourced from PubChem (CID 10817131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).