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

C32H40O7SSi — CID 87147546

IUPAC[(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC3OC(C)(C)O[C@@]32C)cc1
InChIInChI=1S/C32H40O7SSi/c1-23-18-20-24(21-19-23)40(33,34)38-28-27(36-29-32(28,7)39-31(5,6)37-29)22-35-41(30(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-21,27-29H,22H2,1-7H3/t27-,28+,29?,32+/m0/s1
InChIKeyWTWIMKTUODHSQN-PUPHIUHPSA-N
MW596.82 g/mol
LogP4.91
Rot. Bonds8

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

[(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate (PubChem CID 87147546) has the molecular formula C32H40O7SSi and a molecular weight of 596.82 g/mol. Its IUPAC name is [(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
PubChem CID87147546
Molecular FormulaC32H40O7SSi
Molecular Weight596.82 g/mol
Exact Mass596.23
IUPAC Name[(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC3OC(C)(C)O[C@@]32C)cc1
InChIInChI=1S/C32H40O7SSi/c1-23-18-20-24(21-19-23)40(33,34)38-28-27(36-29-32(28,7)39-31(5,6)37-29)22-35-41(30(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-21,27-29H,22H2,1-7H3/t27-,28+,29?,32+/m0/s1
InChIKeyWTWIMKTUODHSQN-PUPHIUHPSA-N
XLogP4.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.82
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate (CID 87147546) is [(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC3OC(C)(C)O[C@@]32C)cc1.
What is the InChIKey of [(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
The InChIKey is WTWIMKTUODHSQN-PUPHIUHPSA-N. The full InChI is InChI=1S/C32H40O7SSi/c1-23-18-20-24(21-19-23)40(33,34)38-28-27(36-29-32(28,7)39-31(5,6)37-29)22-35-41(30(2,3)4,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-21,27-29H,22H2,1-7H3/t27-,28+,29?,32+/m0/s1.
What are the key properties of [(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate?
[(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate has a molecular weight of 596.82 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6a-trimethyl-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87147546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).