1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane

C21H36O3Si — CID 25111398

IUPAC1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane
SMILESC=CCC(CCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-9-11-17(24-25(7,8)20(2,3)4)15-14-16-12-10-13-18-19(16)23-21(5,6)22-18/h9-10,12-13,17-19H,1,11,14-15H2,2-8H3/t17?,18-,19+/m0/s1
InChIKeyNCHWLJDCPYVTOC-JLMCIHFGSA-N
MW364.60 g/mol
LogP5.75
Rot. Bonds7

About 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane

1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane (PubChem CID 25111398) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane
PubChem CID25111398
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane
SMILESC=CCC(CCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-9-11-17(24-25(7,8)20(2,3)4)15-14-16-12-10-13-18-19(16)23-21(5,6)22-18/h9-10,12-13,17-19H,1,11,14-15H2,2-8H3/t17?,18-,19+/m0/s1
InChIKeyNCHWLJDCPYVTOC-JLMCIHFGSA-N
XLogP5.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 10935827
[(3'aR,5R,6'R,6'aR)-4-ethenyl-2',2'-dimethylspiro[2H-furan-5,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]methoxy-tert-butyl-dimethylsilane
CID 46928637
tert-butyl-[(Z)-6-[(4S,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane
CID 10547164
tert-butyl-[(E)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(oxan-2-yloxy)undec-10-enoxy]-dimethylsilane
CID 10552899
tert-butyl-[(Z)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-12-(1-ethoxyethoxy)dodec-1-en-4-yl]oxy-dimethylsilane
CID 10743565
tert-butyl-[(E)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yloxy)hept-6-enoxy]-dimethylsilane
CID 10836308
tert-butyl-[(E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(oxan-2-yloxy)oct-7-enoxy]-dimethylsilane
CID 10836941
[(E,8R,11R)-8,11-bis(methoxymethoxy)-11-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]undec-9-enoxy]-tert-butyl-dimethylsilane
CID 10985513
tert-butyl-[[(1R,10Z,12S,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5,7,16-trioxatricyclo[10.3.1.04,8]hexadec-10-en-15-yl]oxy]-dimethylsilane
CID 11005757
[(3aR,4R,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 11023325
tert-butyl-[[(1S,2S,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane
CID 11100966
[(3aS,4R,7aS)-6-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
CID 11101394

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane?
The IUPAC name of 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane (CID 25111398) is 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane?
The canonical SMILES for 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane is C=CCC(CCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane?
The InChIKey is NCHWLJDCPYVTOC-JLMCIHFGSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-9-11-17(24-25(7,8)20(2,3)4)15-14-16-12-10-13-18-19(16)23-21(5,6)22-18/h9-10,12-13,17-19H,1,11,14-15H2,2-8H3/t17?,18-,19+/m0/s1.
What are the key properties of 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane?
1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane has a molecular weight of 364.60 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 25111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).