[(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

C18H34O6SSi — CID 90936270

IUPAC[(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
SMILESCSC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C18H34O6SSi/c1-11(19)21-15-14-13(23-18(5,6)24-14)12(22-16(15)25-7)10-20-26(8,9)17(2,3)4/h12-16H,10H2,1-9H3/t12-,13+,14+,15-,16?/m1/s1
InChIKeyYXZIPUAHZJSHTK-RRMRAIHUSA-N
MW406.62 g/mol
LogP3.55
Rot. Bonds5

About [(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

[(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 (PubChem CID 90936270) has the molecular formula C18H34O6SSi and a molecular weight of 406.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90936270
Molecular FormulaC18H34O6SSi
Molecular Weight406.62 g/mol
Exact Mass406.18
IUPAC Name[(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
SMILESCSC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C18H34O6SSi/c1-11(19)21-15-14-13(23-18(5,6)24-14)12(22-16(15)25-7)10-20-26(8,9)17(2,3)4/h12-16H,10H2,1-9H3/t12-,13+,14+,15-,16?/m1/s1
InChIKeyYXZIPUAHZJSHTK-RRMRAIHUSA-N
XLogP3.55
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CSC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is YXZIPUAHZJSHTK-RRMRAIHUSA-N. The full InChI is InChI=1S/C18H34O6SSi/c1-11(19)21-15-14-13(23-18(5,6)24-14)12(22-16(15)25-7)10-20-26(8,9)17(2,3)4/h12-16H,10H2,1-9H3/t12-,13+,14+,15-,16?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 406.62 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90936270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).