(3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole

C13H24OSi — CID 134889222

IUPAC(3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
SMILESCC(C)(C)[C@@H]1C=C[C@@H]2CO[Si](C)(C)C2C1
InChIInChI=1S/C13H24OSi/c1-13(2,3)11-7-6-10-9-14-15(4,5)12(10)8-11/h6-7,10-12H,8-9H2,1-5H3/t10-,11-,12?/m1/s1
InChIKeyFRWSQDUDPXDOON-XFKKCKKNSA-N
MW224.42 g/mol
LogP3.83
Rot. Bonds

About (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole

(3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole (PubChem CID 134889222) has the molecular formula C13H24OSi and a molecular weight of 224.42 g/mol. Its IUPAC name is (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole.

Molecular Properties

Compound Name(3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
PubChem CID134889222
Molecular FormulaC13H24OSi
Molecular Weight224.42 g/mol
Exact Mass224.16
IUPAC Name(3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
SMILESCC(C)(C)[C@@H]1C=C[C@@H]2CO[Si](C)(C)C2C1
InChIInChI=1S/C13H24OSi/c1-13(2,3)11-7-6-10-9-14-15(4,5)12(10)8-11/h6-7,10-12H,8-9H2,1-5H3/t10-,11-,12?/m1/s1
InChIKeyFRWSQDUDPXDOON-XFKKCKKNSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.42
LogP ≤ 53.83
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 (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole with MolForge

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Related Compounds

(3aR,6S,7aR)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 10261766
(3aR,6S,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 10397455
[(3aS,7aR)-1-methylidene-3,7a-dihydro-2H-inden-3a-yl]methoxy-tert-butyl-dimethylsilane
CID 11097819
(3aR,7aR)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134861110
(3aR,7aS)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134861217
(3aR,6S)-1,1,6-trimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134889175
(4aS,7S)-7-tert-butyl-1,1-dimethyl-3,4,4a,7,8,8a-hexahydro-2,1-benzoxasiline
CID 134889310
1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134889397
(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
[(1R,4S)-4-tert-butyl-6-trimethylsilylcyclohex-2-en-1-yl]methanol
CID 134980523
(3aR,6S,7aS)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134991924

Frequently Asked Questions

What is the IUPAC name of (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole?
The IUPAC name of (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole (CID 134889222) is (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole.
What is the SMILES notation for (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole?
The canonical SMILES for (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole is CC(C)(C)[C@@H]1C=C[C@@H]2CO[Si](C)(C)C2C1.
What is the InChIKey of (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole?
The InChIKey is FRWSQDUDPXDOON-XFKKCKKNSA-N. The full InChI is InChI=1S/C13H24OSi/c1-13(2,3)11-7-6-10-9-14-15(4,5)12(10)8-11/h6-7,10-12H,8-9H2,1-5H3/t10-,11-,12?/m1/s1.
What are the key properties of (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole?
(3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole has a molecular weight of 224.42 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole is sourced from PubChem (CID 134889222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).