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

C12H22OSi — CID 134889206

IUPAC(5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
SMILESC[C@@H]1C=C[C@@H]2CCCO[Si](C)(C)C2C1
InChIInChI=1S/C12H22OSi/c1-10-6-7-11-5-4-8-13-14(2,3)12(11)9-10/h6-7,10-12H,4-5,8-9H2,1-3H3/t10-,11+,12?/m1/s1
InChIKeySBYAIIVUOPOBIC-UBNQGINQSA-N
MW210.39 g/mol
LogP3.58
Rot. Bonds

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

(5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine (PubChem CID 134889206) has the molecular formula C12H22OSi and a molecular weight of 210.39 g/mol. Its IUPAC name is (5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine.

Molecular Properties

Compound Name(5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
PubChem CID134889206
Molecular FormulaC12H22OSi
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name(5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
SMILESC[C@@H]1C=C[C@@H]2CCCO[Si](C)(C)C2C1
InChIInChI=1S/C12H22OSi/c1-10-6-7-11-5-4-8-13-14(2,3)12(11)9-10/h6-7,10-12H,4-5,8-9H2,1-3H3/t10-,11+,12?/m1/s1
InChIKeySBYAIIVUOPOBIC-UBNQGINQSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 53.58
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)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[4-[(1R)-cyclohex-2-en-1-yl]-2-methylbutan-2-yl]oxy-dimethylsilane
CID 162400600
1,2,3,6-Tetrahydrobenzylalcohol, tert-butyldimethylsilyl ether
CID 11229886
3-(6-Trimethylsilylcyclohex-2-en-1-yl)propan-1-ol
CID 10420734
Tert-butyl-(8-cyclohex-3-en-1-yloctoxy)-dimethylsilane
CID 11313354
tert-butyl-[(E)-5-cycloheptylpent-4-enoxy]-dimethylsilane
CID 57332271
Tert-butyl-dimethyl-(3-prop-2-enylcyclohepten-1-yl)oxysilane
CID 101155880
Tert-butyl-[(6-ethenylcyclohexen-1-yl)methoxy]-dimethylsilane
CID 102475885
1,1-Dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline
CID 134889240
(4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline
CID 134889310
(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
1,1-dimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine
CID 134900840

Frequently Asked Questions

What is the IUPAC name of (5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine?
The IUPAC name of (5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine (CID 134889206) is (5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine.
What is the SMILES notation for (5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine?
The canonical SMILES for (5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine is C[C@@H]1C=C[C@@H]2CCCO[Si](C)(C)C2C1.
What is the InChIKey of (5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine?
The InChIKey is SBYAIIVUOPOBIC-UBNQGINQSA-N. The full InChI is InChI=1S/C12H22OSi/c1-10-6-7-11-5-4-8-13-14(2,3)12(11)9-10/h6-7,10-12H,4-5,8-9H2,1-3H3/t10-,11+,12?/m1/s1.
What are the key properties of (5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine?
(5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine has a molecular weight of 210.39 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8S)-1,1,8-trimethyl-4,5,5a,8,9,9a-hexahydro-3H-2,1-benzoxasilepine is sourced from PubChem (CID 134889206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).