[(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane

C21H32O5SSi — CID 102475781

IUPAC[(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]2OC(S(=O)c3ccccc3)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C21H32O5SSi/c1-20(2,3)28(6,7)26-16-13-18(27(22)15-11-9-8-10-12-15)24-17-14-23-21(4,5)25-19(16)17/h8-13,16-17,19H,14H2,1-7H3/t16-,17-,19-,27?/m1/s1
InChIKeyUTXFQTKUNRKSBA-YCXFVDBNSA-N
MW424.64 g/mol
LogP4.58
Rot. Bonds4

About [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane

[(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102475781) has the molecular formula C21H32O5SSi and a molecular weight of 424.64 g/mol. Its IUPAC name is [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102475781
Molecular FormulaC21H32O5SSi
Molecular Weight424.64 g/mol
Exact Mass424.17
IUPAC Name[(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]2OC(S(=O)c3ccccc3)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C21H32O5SSi/c1-20(2,3)28(6,7)26-16-13-18(27(22)15-11-9-8-10-12-15)24-17-14-23-21(4,5)25-19(16)17/h8-13,16-17,19H,14H2,1-7H3/t16-,17-,19-,27?/m1/s1
InChIKeyUTXFQTKUNRKSBA-YCXFVDBNSA-N
XLogP4.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane (CID 102475781) is [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane is CC1(C)OC[C@H]2OC(S(=O)c3ccccc3)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is UTXFQTKUNRKSBA-YCXFVDBNSA-N. The full InChI is InChI=1S/C21H32O5SSi/c1-20(2,3)28(6,7)26-16-13-18(27(22)15-11-9-8-10-12-15)24-17-14-23-21(4,5)25-19(16)17/h8-13,16-17,19H,14H2,1-7H3/t16-,17-,19-,27?/m1/s1.
What are the key properties of [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
[(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 424.64 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aS)-6-(benzenesulfinyl)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102475781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).