[(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane

C16H32O4SSi — CID 11152255

IUPAC[(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCS[C@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H32O4SSi/c1-10-11(20-22(8,9)15(2,3)4)12-13(14(17-10)21-7)19-16(5,6)18-12/h10-14H,1-9H3/t10-,11-,12+,13+,14+/m0/s1
InChIKeyLJQMWYAPKYAZBP-ODXJTPSBSA-N
MW348.58 g/mol
LogP4.00
Rot. Bonds3

About [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11152255) has the molecular formula C16H32O4SSi and a molecular weight of 348.58 g/mol. Its IUPAC name is [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11152255
Molecular FormulaC16H32O4SSi
Molecular Weight348.58 g/mol
Exact Mass348.18
IUPAC Name[(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCS[C@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H32O4SSi/c1-10-11(20-22(8,9)15(2,3)4)12-13(14(17-10)21-7)19-16(5,6)18-12/h10-14H,1-9H3/t10-,11-,12+,13+,14+/m0/s1
InChIKeyLJQMWYAPKYAZBP-ODXJTPSBSA-N
XLogP4.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 22876212
2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethanol
CID 22885295
2-[[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl methanesulfonate
CID 22885296
[(3aS,4R,6S,7R,7aS)-7-(4-bromobutoxy)-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-dimethylsilane
CID 22885298
[(3aR,6S,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-dimethylsilane
CID 60076973
(3aS,6S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 60076996
[(7R,7aR)-2,2,7-trimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-dimethylsilane
CID 60076998
(7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 60077012
[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
CID 69903831
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 69903901
[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 69903960
[(3aS,4R,7R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 90936270

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane (CID 11152255) is [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane is CS[C@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is LJQMWYAPKYAZBP-ODXJTPSBSA-N. The full InChI is InChI=1S/C16H32O4SSi/c1-10-11(20-22(8,9)15(2,3)4)12-13(14(17-10)21-7)19-16(5,6)18-12/h10-14H,1-9H3/t10-,11-,12+,13+,14+/m0/s1.
What are the key properties of [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 348.58 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,7S,7aS)-2,2,6-trimethyl-4-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11152255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).