[(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate

C33H42O8SSi — CID 59072375

IUPAC[(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C33H42O8SSi/c1-24-18-20-25(21-19-24)42(34,35)37-22-33(29-28(30(36-7)41-33)39-32(5,6)40-29)23-38-43(31(2,3)4,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-21,28-30H,22-23H2,1-7H3/t28-,29?,30+,33+/m0/s1
InChIKeyOMBZVQRMHXUMAA-MGQWPKAZSA-N
MW626.84 g/mol
LogP4.54
Rot. Bonds10

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

[(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59072375) has the molecular formula C33H42O8SSi and a molecular weight of 626.84 g/mol. Its IUPAC name is [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID59072375
Molecular FormulaC33H42O8SSi
Molecular Weight626.84 g/mol
Exact Mass626.24
IUPAC Name[(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C33H42O8SSi/c1-24-18-20-25(21-19-24)42(34,35)37-22-33(29-28(30(36-7)41-33)39-32(5,6)40-29)23-38-43(31(2,3)4,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-21,28-30H,22-23H2,1-7H3/t28-,29?,30+,33+/m0/s1
InChIKeyOMBZVQRMHXUMAA-MGQWPKAZSA-N
XLogP4.54
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.84
LogP ≤ 54.54
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 [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate (CID 59072375) is [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate is CO[C@@H]1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)C2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OMBZVQRMHXUMAA-MGQWPKAZSA-N. The full InChI is InChI=1S/C33H42O8SSi/c1-24-18-20-25(21-19-24)42(34,35)37-22-33(29-28(30(36-7)41-33)39-32(5,6)40-29)23-38-43(31(2,3)4,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-21,28-30H,22-23H2,1-7H3/t28-,29?,30+,33+/m0/s1.
What are the key properties of [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate?
[(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 626.84 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59072375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).