[1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate

C16H30O8SSi — CID 140798760

IUPAC[1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate
SMILESCC1(C)OC2C(=O)O[C@H](C(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)[C@H]2O1
InChIInChI=1S/C16H30O8SSi/c1-15(2,3)26(7,8)20-9-10(24-25(6,18)19)11-12-13(14(17)21-11)23-16(4,5)22-12/h10-13H,9H2,1-8H3/t10?,11-,12-,13?/m1/s1
InChIKeyFBLZBXNVTANUGL-QZQSVVMZSA-N
MW410.56 g/mol
LogP1.80
Rot. Bonds6

About [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate

[1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate (PubChem CID 140798760) has the molecular formula C16H30O8SSi and a molecular weight of 410.56 g/mol. Its IUPAC name is [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate.

Molecular Properties

Compound Name[1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate
PubChem CID140798760
Molecular FormulaC16H30O8SSi
Molecular Weight410.56 g/mol
Exact Mass410.14
IUPAC Name[1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate
SMILESCC1(C)OC2C(=O)O[C@H](C(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)[C@H]2O1
InChIInChI=1S/C16H30O8SSi/c1-15(2,3)26(7,8)20-9-10(24-25(6,18)19)11-12-13(14(17)21-11)23-16(4,5)22-12/h10-13H,9H2,1-8H3/t10?,11-,12-,13?/m1/s1
InChIKeyFBLZBXNVTANUGL-QZQSVVMZSA-N
XLogP1.80
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate?
The IUPAC name of [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate (CID 140798760) is [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate.
What is the SMILES notation for [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate?
The canonical SMILES for [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate is CC1(C)OC2C(=O)O[C@H](C(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)[C@H]2O1.
What is the InChIKey of [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate?
The InChIKey is FBLZBXNVTANUGL-QZQSVVMZSA-N. The full InChI is InChI=1S/C16H30O8SSi/c1-15(2,3)26(7,8)20-9-10(24-25(6,18)19)11-12-13(14(17)21-11)23-16(4,5)22-12/h10-13H,9H2,1-8H3/t10?,11-,12-,13?/m1/s1.
What are the key properties of [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate?
[1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate has a molecular weight of 410.56 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate is sourced from PubChem (CID 140798760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).