1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone

C22H36O2Si — CID 102481518

IUPAC1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone
SMILESC=C1[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CCC2=C2CCCC[C@@]12C(C)=O
InChIInChI=1S/C22H36O2Si/c1-15-19-14-17(24-25(6,7)21(3,4)5)11-12-18(19)20-10-8-9-13-22(15,20)16(2)23/h17,19H,1,8-14H2,2-7H3/t17-,19+,22-/m0/s1
InChIKeySYELNRUCHBACNG-KPLVRAHFSA-N
MW360.61 g/mol
LogP6.19
Rot. Bonds3

About 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone

1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone (PubChem CID 102481518) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone
PubChem CID102481518
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone
SMILESC=C1[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CCC2=C2CCCC[C@@]12C(C)=O
InChIInChI=1S/C22H36O2Si/c1-15-19-14-17(24-25(6,7)21(3,4)5)11-12-18(19)20-10-8-9-13-22(15,20)16(2)23/h17,19H,1,8-14H2,2-7H3/t17-,19+,22-/m0/s1
InChIKeySYELNRUCHBACNG-KPLVRAHFSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 56.19
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'}

Analyze 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone?
The IUPAC name of 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone (CID 102481518) is 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone.
What is the SMILES notation for 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone?
The canonical SMILES for 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone is C=C1[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CCC2=C2CCCC[C@@]12C(C)=O.
What is the InChIKey of 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone?
The InChIKey is SYELNRUCHBACNG-KPLVRAHFSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-15-19-14-17(24-25(6,7)21(3,4)5)11-12-18(19)20-10-8-9-13-22(15,20)16(2)23/h17,19H,1,8-14H2,2-7H3/t17-,19+,22-/m0/s1.
What are the key properties of 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone?
1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone has a molecular weight of 360.61 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone is sourced from PubChem (CID 102481518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).