(6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine

C20H42O5SSi2 — CID 123719000

IUPAC(6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
SMILESCSCO[C@H]1C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1C
InChIInChI=1S/C20H42O5SSi2/c1-13(2)27(14(3)4)22-11-18-20(19(17(9)23-18)21-12-26-10)24-28(25-27,15(5)6)16(7)8/h13-20H,11-12H2,1-10H3/t17-,18+,19+,20?/m0/s1
InChIKeyGOOTVMGSPYEXAD-YMCMLYRJSA-N
MW450.79 g/mol
LogP5.44
Rot. Bonds7

About (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine

(6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine (PubChem CID 123719000) has the molecular formula C20H42O5SSi2 and a molecular weight of 450.79 g/mol. Its IUPAC name is (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine.

Molecular Properties

Compound Name(6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
PubChem CID123719000
Molecular FormulaC20H42O5SSi2
Molecular Weight450.79 g/mol
Exact Mass450.23
IUPAC Name(6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
SMILESCSCO[C@H]1C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1C
InChIInChI=1S/C20H42O5SSi2/c1-13(2)27(14(3)4)22-11-18-20(19(17(9)23-18)21-12-26-10)24-28(25-27,15(5)6)16(7)8/h13-20H,11-12H2,1-10H3/t17-,18+,19+,20?/m0/s1
InChIKeyGOOTVMGSPYEXAD-YMCMLYRJSA-N
XLogP5.44
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
The IUPAC name of (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine (CID 123719000) is (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine.
What is the SMILES notation for (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
The canonical SMILES for (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine is CSCO[C@H]1C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1C.
What is the InChIKey of (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
The InChIKey is GOOTVMGSPYEXAD-YMCMLYRJSA-N. The full InChI is InChI=1S/C20H42O5SSi2/c1-13(2)27(14(3)4)22-11-18-20(19(17(9)23-18)21-12-26-10)24-28(25-27,15(5)6)16(7)8/h13-20H,11-12H2,1-10H3/t17-,18+,19+,20?/m0/s1.
What are the key properties of (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
(6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine has a molecular weight of 450.79 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9R)-8-methyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine is sourced from PubChem (CID 123719000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).