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

C21H38O5Si — CID 11101394

IUPAC[(3aS,4R,7aS)-6-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOCC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H38O5Si/c1-20(2,3)27(5,6)26-18-13-16(14-23-15-22-4)12-17-19(18)25-21(24-17)10-8-7-9-11-21/h12,17-19H,7-11,13-15H2,1-6H3/t17-,18+,19-/m0/s1
InChIKeyYBZVTPAPYPIYBL-OTWHNJEPSA-N
MW398.62 g/mol
LogP4.77
Rot. Bonds6

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

[(3aS,4R,7aS)-6-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11101394) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is [(3aS,4R,7aS)-6-(methoxymethoxymethyl)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-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11101394
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name[(3aS,4R,7aS)-6-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOCC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H38O5Si/c1-20(2,3)27(5,6)26-18-13-16(14-23-15-22-4)12-17-19(18)25-21(24-17)10-8-7-9-11-21/h12,17-19H,7-11,13-15H2,1-6H3/t17-,18+,19-/m0/s1
InChIKeyYBZVTPAPYPIYBL-OTWHNJEPSA-N
XLogP4.77
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
(3aS,4S,4aS,9aR)-4-(methoxymethoxy)-2,2,6,6-tetramethyl-4,4a,8,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-g][1,3]benzodioxine
CID 16037433
[(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
[(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3,6-dihydro-2H-pyran-6-yl]oxy-tert-butyl-dimethylsilane
CID 134973116
2-[[(2R,3R)-1-[(3aS,5S,7E,7aS)-3a-methoxy-3,3-dimethyl-7-[2-tri(propan-2-yl)silyloxyethylidene]-2,5,6,7a-tetrahydrofuro[3,2-b]pyran-5-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxymethoxy]ethyl-trimethylsilane
CID 135011424
[(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
[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
CID 10642029
tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
CID 58750406
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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-6-(methoxymethoxymethyl)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-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane (CID 11101394) is [(3aS,4R,7aS)-6-(methoxymethoxymethyl)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-(methoxymethoxymethyl)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-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane is COCOCC1=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-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is YBZVTPAPYPIYBL-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-20(2,3)27(5,6)26-18-13-16(14-23-15-22-4)12-17-19(18)25-21(24-17)10-8-7-9-11-21/h12,17-19H,7-11,13-15H2,1-6H3/t17-,18+,19-/m0/s1.
What are the key properties of [(3aS,4R,7aS)-6-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aS,4R,7aS)-6-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 398.62 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-6-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11101394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).