[(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane

C21H42O3Si2 — CID 11729045

IUPAC[(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=CCOC[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O3Si2/c1-20(2,3)25(7,8)23-17-13-16-11-12-22-15-18(16)19(14-17)24-26(9,10)21(4,5)6/h11,17-19H,12-15H2,1-10H3/t17-,18-,19-/m1/s1
InChIKeyFBGHMBZPTZOHBF-GUDVDZBRSA-N
MW398.74 g/mol
LogP6.13
Rot. Bonds4

About [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane

[(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11729045) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11729045
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name[(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=CCOC[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O3Si2/c1-20(2,3)25(7,8)23-17-13-16-11-12-22-15-18(16)19(14-17)24-26(9,10)21(4,5)6/h11,17-19H,12-15H2,1-10H3/t17-,18-,19-/m1/s1
InChIKeyFBGHMBZPTZOHBF-GUDVDZBRSA-N
XLogP6.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.13
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'}

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Related Compounds

(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
[(1S)-3-bromocyclopent-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10880391
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 10499170
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835326
3-[tert-butyl(dimethyl)silyl]oxy-N-methylcyclobutan-1-amine
CID 170768326
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
tert-butyl-[[1-[2-[5-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]oxy]-dimethylsilane
CID 58666151
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane (CID 11729045) is [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1CC2=CCOC[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FBGHMBZPTZOHBF-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-20(2,3)25(7,8)23-17-13-16-11-12-22-15-18(16)19(14-17)24-26(9,10)21(4,5)6/h11,17-19H,12-15H2,1-10H3/t17-,18-,19-/m1/s1.
What are the key properties of [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane?
[(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 398.74 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11729045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).