(1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C21H37F3O2Si — CID 57295691

IUPAC(1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(CCC[C@](C)(O[Si](C)(C)C)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C21H37F3O2Si/c1-15(16-11-12-17-18(25)10-8-13-19(16,17)2)9-7-14-20(3,21(22,23)24)26-27(4,5)6/h15-17H,7-14H2,1-6H3/t15?,16-,17+,19-,20+/m1/s1
InChIKeyXBLMKDPAFOSBLC-UUBQNHMESA-N
MW406.61 g/mol
LogP6.75
Rot. Bonds7

About (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 57295691) has the molecular formula C21H37F3O2Si and a molecular weight of 406.61 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID57295691
Molecular FormulaC21H37F3O2Si
Molecular Weight406.61 g/mol
Exact Mass406.25
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(CCC[C@](C)(O[Si](C)(C)C)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C21H37F3O2Si/c1-15(16-11-12-17-18(25)10-8-13-19(16,17)2)9-7-14-20(3,21(22,23)24)26-27(4,5)6/h15-17H,7-14H2,1-6H3/t15?,16-,17+,19-,20+/m1/s1
InChIKeyXBLMKDPAFOSBLC-UUBQNHMESA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 57295691) is (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(CCC[C@](C)(O[Si](C)(C)C)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is XBLMKDPAFOSBLC-UUBQNHMESA-N. The full InChI is InChI=1S/C21H37F3O2Si/c1-15(16-11-12-17-18(25)10-8-13-19(16,17)2)9-7-14-20(3,21(22,23)24)26-27(4,5)6/h15-17H,7-14H2,1-6H3/t15?,16-,17+,19-,20+/m1/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 406.61 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 57295691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).