(4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline

C14H26OSi — CID 134889310

IUPAC(4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline
SMILESCC(C)(C)[C@@H]1C=C[C@@H]2CCO[Si](C)(C)C2C1
InChIInChI=1S/C14H26OSi/c1-14(2,3)12-7-6-11-8-9-15-16(4,5)13(11)10-12/h6-7,11-13H,8-10H2,1-5H3/t11-,12-,13?/m1/s1
InChIKeyYKFTZGLHKBHQEQ-ZNRZSNADSA-N
MW238.45 g/mol
LogP4.22
Rot. Bonds

About (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline

(4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline (PubChem CID 134889310) has the molecular formula C14H26OSi and a molecular weight of 238.45 g/mol. Its IUPAC name is (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline.

Molecular Properties

Compound Name(4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline
PubChem CID134889310
Molecular FormulaC14H26OSi
Molecular Weight238.45 g/mol
Exact Mass238.18
IUPAC Name(4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline
SMILESCC(C)(C)[C@@H]1C=C[C@@H]2CCO[Si](C)(C)C2C1
InChIInChI=1S/C14H26OSi/c1-14(2,3)12-7-6-11-8-9-15-16(4,5)13(11)10-12/h6-7,11-13H,8-10H2,1-5H3/t11-,12-,13?/m1/s1
InChIKeyYKFTZGLHKBHQEQ-ZNRZSNADSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.45
LogP ≤ 54.22
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 (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline 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
1,1-Dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline
CID 134889240
(4aS,7S)-1,1,7-trimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline
CID 134889402
(5aS,8S)-8-tert-butyl-1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
CID 134897709
(3aR,6S,7aR)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134979344
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
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
Tert-butyl-dimethyl-(4,4,6,8,12-pentamethylheptadeca-12,16-dienoxy)silane
CID 153790340

Frequently Asked Questions

What is the IUPAC name of (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline?
The IUPAC name of (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline (CID 134889310) is (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline.
What is the SMILES notation for (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline?
The canonical SMILES for (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline is CC(C)(C)[C@@H]1C=C[C@@H]2CCO[Si](C)(C)C2C1.
What is the InChIKey of (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline?
The InChIKey is YKFTZGLHKBHQEQ-ZNRZSNADSA-N. The full InChI is InChI=1S/C14H26OSi/c1-14(2,3)12-7-6-11-8-9-15-16(4,5)13(11)10-12/h6-7,11-13H,8-10H2,1-5H3/t11-,12-,13?/m1/s1.
What are the key properties of (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline?
(4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline has a molecular weight of 238.45 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline is sourced from PubChem (CID 134889310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).