methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate

C16H21F3O5S — CID 10362472

IUPACmethyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate
SMILESCOC(=O)[C@@]12C[C@]1(C)[C@H]1CC(C)(C)C[C@H]1C=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H21F3O5S/c1-13(2)6-9-5-11(24-25(21,22)16(17,18)19)15(12(20)23-4)8-14(15,3)10(9)7-13/h5,9-10H,6-8H2,1-4H3/t9-,10+,14-,15+/m1/s1
InChIKeySATKOUSBFCURQP-MMDVMMEASA-N
MW382.40 g/mol
LogP3.37
Rot. Bonds3

About methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate

methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate (PubChem CID 10362472) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate
PubChem CID10362472
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Namemethyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate
SMILESCOC(=O)[C@@]12C[C@]1(C)[C@H]1CC(C)(C)C[C@H]1C=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H21F3O5S/c1-13(2)6-9-5-11(24-25(21,22)16(17,18)19)15(12(20)23-4)8-14(15,3)10(9)7-13/h5,9-10H,6-8H2,1-4H3/t9-,10+,14-,15+/m1/s1
InChIKeySATKOUSBFCURQP-MMDVMMEASA-N
XLogP3.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate with MolForge

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Related Compounds

dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate
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methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate
CID 11395284
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
(1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate
CID 142660785
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 101415145
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid
CID 18690119
1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
CID 175703009
[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
CID 155087969
[(2S,4R)-2,4-dimethyl-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
CID 134888410
(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
CID 59730600
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
CID 175669281

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate?
The IUPAC name of methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate (CID 10362472) is methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate.
What is the SMILES notation for methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate?
The canonical SMILES for methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate is COC(=O)[C@@]12C[C@]1(C)[C@H]1CC(C)(C)C[C@H]1C=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate?
The InChIKey is SATKOUSBFCURQP-MMDVMMEASA-N. The full InChI is InChI=1S/C16H21F3O5S/c1-13(2)6-9-5-11(24-25(21,22)16(17,18)19)15(12(20)23-4)8-14(15,3)10(9)7-13/h5,9-10H,6-8H2,1-4H3/t9-,10+,14-,15+/m1/s1.
What are the key properties of methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate?
methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate is sourced from PubChem (CID 10362472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).