(1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C23H42F2O2Si — CID 172550758

IUPAC(1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(CC)(O[Si](C)(C)C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C23H42F2O2Si/c1-8-22(9-2,27-28(5,6)7)23(24,25)16-14-17(3)18-12-13-19-20(26)11-10-15-21(18,19)4/h17-19H,8-16H2,1-7H3/t17-,18-,19+,21-/m1/s1
InChIKeyDFTQYUMOJHMCAP-WERVVEIQSA-N
MW416.67 g/mol
LogP7.23
Rot. Bonds9

About (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 172550758) has the molecular formula C23H42F2O2Si and a molecular weight of 416.67 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID172550758
Molecular FormulaC23H42F2O2Si
Molecular Weight416.67 g/mol
Exact Mass416.29
IUPAC Name(1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(CC)(O[Si](C)(C)C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C23H42F2O2Si/c1-8-22(9-2,27-28(5,6)7)23(24,25)16-14-17(3)18-12-13-19-20(26)11-10-15-21(18,19)4/h17-19H,8-16H2,1-7H3/t17-,18-,19+,21-/m1/s1
InChIKeyDFTQYUMOJHMCAP-WERVVEIQSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 172550758) is (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCC(CC)(O[Si](C)(C)C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is DFTQYUMOJHMCAP-WERVVEIQSA-N. The full InChI is InChI=1S/C23H42F2O2Si/c1-8-22(9-2,27-28(5,6)7)23(24,25)16-14-17(3)18-12-13-19-20(26)11-10-15-21(18,19)4/h17-19H,8-16H2,1-7H3/t17-,18-,19+,21-/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 416.67 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 172550758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).