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

C23H40F2O2Si — CID 11796095

IUPAC(3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCCC(CC)(O[Si](C)(C)C)C(F)(F)CC[C@@H](C)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C23H40F2O2Si/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/h12,17,19H,8-11,13-16H2,1-7H3/t17-,19+,21-/m1/s1
InChIKeyNGSNEKSBOFBIEI-SLYNCCJLSA-N
MW414.65 g/mol
LogP7.15
Rot. Bonds9

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

(3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 11796095) has the molecular formula C23H40F2O2Si and a molecular weight of 414.65 g/mol. Its IUPAC name is (3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID11796095
Molecular FormulaC23H40F2O2Si
Molecular Weight414.65 g/mol
Exact Mass414.28
IUPAC Name(3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCCC(CC)(O[Si](C)(C)C)C(F)(F)CC[C@@H](C)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C23H40F2O2Si/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/h12,17,19H,8-11,13-16H2,1-7H3/t17-,19+,21-/m1/s1
InChIKeyNGSNEKSBOFBIEI-SLYNCCJLSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.65
LogP ≤ 57.15
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,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of (3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 11796095) is (3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is CCC(CC)(O[Si](C)(C)C)C(F)(F)CC[C@@H](C)C1=CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is NGSNEKSBOFBIEI-SLYNCCJLSA-N. The full InChI is InChI=1S/C23H40F2O2Si/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/h12,17,19H,8-11,13-16H2,1-7H3/t17-,19+,21-/m1/s1.
What are the key properties of (3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
(3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 414.65 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-trimethylsilyloxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 11796095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).