7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

C21H30F6O2Si — CID 18426894

IUPAC7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCC(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1=CCC2C(=O)CCCC12C
InChIInChI=1S/C21H30F6O2Si/c1-14(15-10-11-16-17(28)9-7-12-18(15,16)2)8-6-13-19(20(22,23)24,21(25,26)27)29-30(3,4)5/h6,10,13-14,16H,7-9,11-12H2,1-5H3/b13-6+
InChIKeyKGBAEGVLPXEBGJ-AWNIVKPZSA-N
MW456.54 g/mol
LogP6.99
Rot. Bonds6

About 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 18426894) has the molecular formula C21H30F6O2Si and a molecular weight of 456.54 g/mol. Its IUPAC name is 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID18426894
Molecular FormulaC21H30F6O2Si
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCC(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1=CCC2C(=O)CCCC12C
InChIInChI=1S/C21H30F6O2Si/c1-14(15-10-11-16-17(28)9-7-12-18(15,16)2)8-6-13-19(20(22,23)24,21(25,26)27)29-30(3,4)5/h6,10,13-14,16H,7-9,11-12H2,1-5H3/b13-6+
InChIKeyKGBAEGVLPXEBGJ-AWNIVKPZSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.99
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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Related Compounds

(3aR,7aS)-7a-methyl-1-[(E,2S)-6-methyl-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 59910684
(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
CID 59964396
CID 59964396
(7aS)-1-[(E,2S)-6,6-dimethylhept-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(4S,7aS)-1-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 162100883
(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 59910669
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89080620
(3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 11833658
trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
CID 11237748
CID 59964404
CID 59964404
(4S,7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 90822200
(E,7S)-7-[(4E,7aS)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol
CID 143018965
(E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol
CID 143086895

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 18426894) is 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is CC(C/C=C/C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1=CCC2C(=O)CCCC12C.
What is the InChIKey of 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is KGBAEGVLPXEBGJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H30F6O2Si/c1-14(15-10-11-16-17(28)9-7-12-18(15,16)2)8-6-13-19(20(22,23)24,21(25,26)27)29-30(3,4)5/h6,10,13-14,16H,7-9,11-12H2,1-5H3/b13-6+.
What are the key properties of 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?
7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 456.54 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 18426894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).