1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole

C9H16OSi — CID 134889397

IUPAC1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
SMILESC[Si]1(C)OCC2C=CCCC21
InChIInChI=1S/C9H16OSi/c1-11(2)9-6-4-3-5-8(9)7-10-11/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyXLKJTVOENGMKEE-UHFFFAOYSA-N
MW168.31 g/mol
LogP2.56
Rot. Bonds

About 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole

1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole (PubChem CID 134889397) has the molecular formula C9H16OSi and a molecular weight of 168.31 g/mol. Its IUPAC name is 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole.

Molecular Properties

Compound Name1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
PubChem CID134889397
Molecular FormulaC9H16OSi
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
SMILESC[Si]1(C)OCC2C=CCCC21
InChIInChI=1S/C9H16OSi/c1-11(2)9-6-4-3-5-8(9)7-10-11/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyXLKJTVOENGMKEE-UHFFFAOYSA-N
XLogP2.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 52.56
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'}

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Related Compounds

1,2,3,6-Tetrahydrobenzylalcohol, tert-butyldimethylsilyl ether
CID 11229886
(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
(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
(3aR,6S)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134889222
(4S)-1,1-ditert-butyl-2-oxa-1-silaspiro[3.5]non-5-ene
CID 134964192
(3aR,6S,7aR)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134979344
(3aR,6S,7aS)-6-tert-butyl-1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole
CID 134991924
[(1R,5S,6R)-6-bicyclo[3.1.0]hex-2-enyl]methoxy-tri(propan-2-yl)silane
CID 135066582
(S,Z)-tert-butyldimethyl((3-methyloct-6-en-1-yl)oxy)silane
CID 162624079

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole?
The IUPAC name of 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole (CID 134889397) is 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole.
What is the SMILES notation for 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole?
The canonical SMILES for 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole is C[Si]1(C)OCC2C=CCCC21.
What is the InChIKey of 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole?
The InChIKey is XLKJTVOENGMKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OSi/c1-11(2)9-6-4-3-5-8(9)7-10-11/h3,5,8-9H,4,6-7H2,1-2H3.
What are the key properties of 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole?
1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole has a molecular weight of 168.31 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3a,6,7,7a-tetrahydro-3H-2,1-benzoxasilole is sourced from PubChem (CID 134889397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).