[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

C39H47NO9S2Si — CID 101251517

IUPAC[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H47NO9S2Si/c1-28-18-22-30(23-19-28)50(41,42)40-35-34-36(48-38(6,7)47-34)49-39(35,26-45-51(43,44)31-24-20-29(2)21-25-31)27-46-52(37(3,4)5,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-25,34-36,40H,26-27H2,1-7H3/t34-,35+,36+,39-/m1/s1
InChIKeyGARKHHDJJGLNKU-QXIHPRNESA-N
MW766.02 g/mol
LogP5.18
Rot. Bonds12

About [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 101251517) has the molecular formula C39H47NO9S2Si and a molecular weight of 766.02 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID101251517
Molecular FormulaC39H47NO9S2Si
Molecular Weight766.02 g/mol
Exact Mass765.25
IUPAC Name[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H47NO9S2Si/c1-28-18-22-30(23-19-28)50(41,42)40-35-34-36(48-38(6,7)47-34)49-39(35,26-45-51(43,44)31-24-20-29(2)21-25-31)27-46-52(37(3,4)5,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-25,34-36,40H,26-27H2,1-7H3/t34-,35+,36+,39-/m1/s1
InChIKeyGARKHHDJJGLNKU-QXIHPRNESA-N
XLogP5.18
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.02
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (CID 101251517) is [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)N[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is GARKHHDJJGLNKU-QXIHPRNESA-N. The full InChI is InChI=1S/C39H47NO9S2Si/c1-28-18-22-30(23-19-28)50(41,42)40-35-34-36(48-38(6,7)47-34)49-39(35,26-45-51(43,44)31-24-20-29(2)21-25-31)27-46-52(37(3,4)5,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-25,34-36,40H,26-27H2,1-7H3/t34-,35+,36+,39-/m1/s1.
What are the key properties of [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 766.02 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101251517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).