[(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

C21H41BrO5SSi — CID 22885298

IUPAC[(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
SMILESCCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCCCBr
InChIInChI=1S/C21H41BrO5SSi/c1-9-28-19-18(23-13-11-10-12-22)17-16(26-21(5,6)27-17)15(25-19)14-24-29(7,8)20(2,3)4/h15-19H,9-14H2,1-8H3/t15-,16+,17+,18-,19+/m1/s1
InChIKeySMPKJGJNBWGMBO-SPOLIRPYSA-N
MW513.61 g/mol
LogP5.57
Rot. Bonds10

About [(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

[(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 (PubChem CID 22885298) has the molecular formula C21H41BrO5SSi and a molecular weight of 513.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22885298
Molecular FormulaC21H41BrO5SSi
Molecular Weight513.61 g/mol
Exact Mass512.16
IUPAC Name[(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
SMILESCCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCCCBr
InChIInChI=1S/C21H41BrO5SSi/c1-9-28-19-18(23-13-11-10-12-22)17-16(26-21(5,6)27-17)15(25-19)14-24-29(7,8)20(2,3)4/h15-19H,9-14H2,1-8H3/t15-,16+,17+,18-,19+/m1/s1
InChIKeySMPKJGJNBWGMBO-SPOLIRPYSA-N
XLogP5.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCS[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCCCBr.
What is the InChIKey of [(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?
The InChIKey is SMPKJGJNBWGMBO-SPOLIRPYSA-N. The full InChI is InChI=1S/C21H41BrO5SSi/c1-9-28-19-18(23-13-11-10-12-22)17-16(26-21(5,6)27-17)15(25-19)14-24-29(7,8)20(2,3)4/h15-19H,9-14H2,1-8H3/t15-,16+,17+,18-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 513.61 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22885298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).