[(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane

C21H38O4Si — CID 100926773

IUPAC[(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H38O4Si/c1-20(2,3)26(5,6)25-18-15-16(10-13-22-4)14-17-19(18)24-21(23-17)11-8-7-9-12-21/h14,17-19H,7-13,15H2,1-6H3/t17-,18+,19-/m0/s1
InChIKeyKDSQCKUWDUTUJW-OTWHNJEPSA-N
MW382.62 g/mol
LogP5.19
Rot. Bonds5

About [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane

[(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 100926773) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID100926773
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name[(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H38O4Si/c1-20(2,3)26(5,6)25-18-15-16(10-13-22-4)14-17-19(18)24-21(23-17)11-8-7-9-12-21/h14,17-19H,7-13,15H2,1-6H3/t17-,18+,19-/m0/s1
InChIKeyKDSQCKUWDUTUJW-OTWHNJEPSA-N
XLogP5.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane
CID 25111398
tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane
CID 10026281
[(6S,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 44598795
tert-butyl-[(1R,2R,3E,6S)-3-ethylidene-2-methoxy-6-(methoxymethoxy)cyclohexyl]oxy-dimethylsilane
CID 134837047
[(6R,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 135013965
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
Tert-butyl-dimethyl-[4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-yl]oxysilane
CID 13216827
1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol
CID 169294477
[(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294482
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-[(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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane (CID 100926773) is [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane is COCCC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is KDSQCKUWDUTUJW-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-20(2,3)26(5,6)25-18-15-16(10-13-22-4)14-17-19(18)24-21(23-17)11-8-7-9-12-21/h14,17-19H,7-13,15H2,1-6H3/t17-,18+,19-/m0/s1.
What are the key properties of [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 382.62 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 100926773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).