[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate

C29H43F6NO8S2Si — CID 153431202

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate
SMILESCC[Si](CC)(CC)O[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1c(C)cc2c(c1OS(=O)(=O)C(F)(F)F)CCN2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H43F6NO8S2Si/c1-8-47(9-2,10-3)44-26(27(37)42-23-15-18(6)11-12-20(23)17(4)5)24-19(7)16-22-21(25(24)43-46(40,41)29(33,34)35)13-14-36(22)45(38,39)28(30,31)32/h16-18,20,23,26H,8-15H2,1-7H3/t18-,20+,23-,26+/m1/s1
InChIKeyPZUJYSJNVZIMQD-WMZXJIEISA-N
MW739.87 g/mol
LogP7.50
Rot. Bonds12

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate (PubChem CID 153431202) has the molecular formula C29H43F6NO8S2Si and a molecular weight of 739.87 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate
PubChem CID153431202
Molecular FormulaC29H43F6NO8S2Si
Molecular Weight739.87 g/mol
Exact Mass739.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate
SMILESCC[Si](CC)(CC)O[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1c(C)cc2c(c1OS(=O)(=O)C(F)(F)F)CCN2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H43F6NO8S2Si/c1-8-47(9-2,10-3)44-26(27(37)42-23-15-18(6)11-12-20(23)17(4)5)24-19(7)16-22-21(25(24)43-46(40,41)29(33,34)35)13-14-36(22)45(38,39)28(30,31)32/h16-18,20,23,26H,8-15H2,1-7H3/t18-,20+,23-,26+/m1/s1
InChIKeyPZUJYSJNVZIMQD-WMZXJIEISA-N
XLogP7.50
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.87
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate (CID 153431202) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate is CC[Si](CC)(CC)O[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1c(C)cc2c(c1OS(=O)(=O)C(F)(F)F)CCN2S(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate?
The InChIKey is PZUJYSJNVZIMQD-WMZXJIEISA-N. The full InChI is InChI=1S/C29H43F6NO8S2Si/c1-8-47(9-2,10-3)44-26(27(37)42-23-15-18(6)11-12-20(23)17(4)5)24-19(7)16-22-21(25(24)43-46(40,41)29(33,34)35)13-14-36(22)45(38,39)28(30,31)32/h16-18,20,23,26H,8-15H2,1-7H3/t18-,20+,23-,26+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate has a molecular weight of 739.87 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate is sourced from PubChem (CID 153431202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).