(5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine

C15H28OSi — CID 134897709

IUPAC(5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
SMILESCC(C)(C)[C@@H]1C=C[C@@H]2CCCO[Si](C)(C)C2C1
InChIInChI=1S/C15H28OSi/c1-15(2,3)13-9-8-12-7-6-10-16-17(4,5)14(12)11-13/h8-9,12-14H,6-7,10-11H2,1-5H3/t12-,13+,14?/m0/s1
InChIKeyUDCKRYFFHHPECM-WLDKUNSKSA-N
MW252.47 g/mol
LogP4.61
Rot. Bonds

About (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine

(5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine (PubChem CID 134897709) has the molecular formula C15H28OSi and a molecular weight of 252.47 g/mol. Its IUPAC name is (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine.

Molecular Properties

Compound Name(5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
PubChem CID134897709
Molecular FormulaC15H28OSi
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name(5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
SMILESCC(C)(C)[C@@H]1C=C[C@@H]2CCCO[Si](C)(C)C2C1
InChIInChI=1S/C15H28OSi/c1-15(2,3)13-9-8-12-7-6-10-16-17(4,5)14(12)11-13/h8-9,12-14H,6-7,10-11H2,1-5H3/t12-,13+,14?/m0/s1
InChIKeyUDCKRYFFHHPECM-WLDKUNSKSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl-(8-cyclohex-3-en-1-yloctoxy)-dimethylsilane
CID 11313354
(5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
CID 134889206
(3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134889222
(4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline
CID 134889310
1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
CID 134900840
(3aR,6S,7aR)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134979344
3-[(1S,4S)-4-tert-butyl-6-trimethylsilylcyclohex-2-en-1-yl]propan-1-ol
CID 134980037
2-[(1S,4S)-4-tert-butyl-6-trimethylsilylcyclohex-2-en-1-yl]ethanol
CID 134980823
(3aR,6S,7aS)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134991924
tert-butyl-dimethyl-[(5R)-5-methyl-5-[(E)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]ethenyl]non-8-enoxy]silane
CID 139263604
dimethyl-[(2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propoxy]-prop-2-enylsilane
CID 14492051
Exo-7-methyl-endo-7-(3-(tert-buthyldimethylsiloxy)propyl)bicyclo(4.1.0)hept-2-ene
CID 101588381

Frequently Asked Questions

What is the IUPAC name of (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine?
The IUPAC name of (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine (CID 134897709) is (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine.
What is the SMILES notation for (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine?
The canonical SMILES for (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine is CC(C)(C)[C@@H]1C=C[C@@H]2CCCO[Si](C)(C)C2C1.
What is the InChIKey of (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine?
The InChIKey is UDCKRYFFHHPECM-WLDKUNSKSA-N. The full InChI is InChI=1S/C15H28OSi/c1-15(2,3)13-9-8-12-7-6-10-16-17(4,5)14(12)11-13/h8-9,12-14H,6-7,10-11H2,1-5H3/t12-,13+,14?/m0/s1.
What are the key properties of (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine?
(5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine has a molecular weight of 252.47 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine is sourced from PubChem (CID 134897709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).