[(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane

C16H30O5Si — CID 164681097

IUPAC[(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](C)C=C(O[Si](C)(C)C)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C16H30O5Si/c1-11-9-12(21-22(6,7)8)10-13-14(11)20-16(3,18-5)15(2,17-4)19-13/h9,11,13-14H,10H2,1-8H3/t11-,13+,14+,15-,16-/m0/s1
InChIKeyHQQAXVKCXHJZIV-AMMHQNNLSA-N
MW330.50 g/mol
LogP3.27
Rot. Bonds4

About [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane

[(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane (PubChem CID 164681097) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane
PubChem CID164681097
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name[(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](C)C=C(O[Si](C)(C)C)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C16H30O5Si/c1-11-9-12(21-22(6,7)8)10-13-14(11)20-16(3,18-5)15(2,17-4)19-13/h9,11,13-14H,10H2,1-8H3/t11-,13+,14+,15-,16-/m0/s1
InChIKeyHQQAXVKCXHJZIV-AMMHQNNLSA-N
XLogP3.27
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-6-prop-2-enyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane
CID 164681098
[(3aR,7R,7aS)-2,2,7-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 14811208

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane?
The IUPAC name of [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane (CID 164681097) is [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane?
The canonical SMILES for [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane is CO[C@@]1(C)O[C@@H]2[C@@H](C)C=C(O[Si](C)(C)C)C[C@H]2O[C@]1(C)OC.
What is the InChIKey of [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane?
The InChIKey is HQQAXVKCXHJZIV-AMMHQNNLSA-N. The full InChI is InChI=1S/C16H30O5Si/c1-11-9-12(21-22(6,7)8)10-13-14(11)20-16(3,18-5)15(2,17-4)19-13/h9,11,13-14H,10H2,1-8H3/t11-,13+,14+,15-,16-/m0/s1.
What are the key properties of [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane?
[(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane has a molecular weight of 330.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]oxy-trimethylsilane is sourced from PubChem (CID 164681097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).