(1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C22H32F6O2Si — CID 59061870

IUPAC(1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@]12CCCC(=O)C1CC[C@@H]2C1(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H32F6O2Si/c1-18-10-5-7-16(29)15(18)8-9-17(18)19(13-14-19)11-6-12-20(21(23,24)25,22(26,27)28)30-31(2,3)4/h6,12,15,17H,5,7-11,13-14H2,1-4H3/b12-6+/t15?,17-,18-/m0/s1
InChIKeyAUSJNZFPQGYCBA-GHUBIJFSSA-N
MW470.57 g/mol
LogP7.21
Rot. Bonds6

About (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 59061870) has the molecular formula C22H32F6O2Si and a molecular weight of 470.57 g/mol. Its IUPAC name is (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID59061870
Molecular FormulaC22H32F6O2Si
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name(1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@]12CCCC(=O)C1CC[C@@H]2C1(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H32F6O2Si/c1-18-10-5-7-16(29)15(18)8-9-17(18)19(13-14-19)11-6-12-20(21(23,24)25,22(26,27)28)30-31(2,3)4/h6,12,15,17H,5,7-11,13-14H2,1-4H3/b12-6+/t15?,17-,18-/m0/s1
InChIKeyAUSJNZFPQGYCBA-GHUBIJFSSA-N
XLogP7.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 59061870) is (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@]12CCCC(=O)C1CC[C@@H]2C1(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is AUSJNZFPQGYCBA-GHUBIJFSSA-N. The full InChI is InChI=1S/C22H32F6O2Si/c1-18-10-5-7-16(29)15(18)8-9-17(18)19(13-14-19)11-6-12-20(21(23,24)25,22(26,27)28)30-31(2,3)4/h6,12,15,17H,5,7-11,13-14H2,1-4H3/b12-6+/t15?,17-,18-/m0/s1.
What are the key properties of (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 470.57 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 59061870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).