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

C22H30F6O2Si — CID 87746297

IUPAC(3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@@]12CCCC(=O)[C@@H]1CC=C2C1(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H30F6O2Si/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/h6,9,12,15H,5,7-8,10-11,13-14H2,1-4H3/b12-6+/t15-,18+/m0/s1
InChIKeyZPUJREIUPCAKJV-ZCPKQWRTSA-N
MW468.55 g/mol
LogP7.13
Rot. Bonds6

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

(3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 87746297) has the molecular formula C22H30F6O2Si and a molecular weight of 468.55 g/mol. Its IUPAC name is (3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID87746297
Molecular FormulaC22H30F6O2Si
Molecular Weight468.55 g/mol
Exact Mass468.19
IUPAC Name(3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESC[C@@]12CCCC(=O)[C@@H]1CC=C2C1(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H30F6O2Si/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/h6,9,12,15H,5,7-8,10-11,13-14H2,1-4H3/b12-6+/t15-,18+/m0/s1
InChIKeyZPUJREIUPCAKJV-ZCPKQWRTSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 57.13
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 (3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 87746297) is (3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one is C[C@@]12CCCC(=O)[C@@H]1CC=C2C1(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of (3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is ZPUJREIUPCAKJV-ZCPKQWRTSA-N. The full InChI is InChI=1S/C22H30F6O2Si/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/h6,9,12,15H,5,7-8,10-11,13-14H2,1-4H3/b12-6+/t15-,18+/m0/s1.
What are the key properties of (3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 468.55 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 87746297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).