(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one

C32H36N2O5SSi — CID 102487552

IUPAC(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one
SMILESCC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@]3(NC(=S)N(c4ccccc4)C3=O)[C@@H]2O1
InChIInChI=1S/C32H36N2O5SSi/c1-30(2,3)41(23-17-11-7-12-18-23,24-19-13-8-14-20-24)36-21-25-32(26-27(37-25)39-31(4,5)38-26)28(35)34(29(40)33-32)22-15-9-6-10-16-22/h6-20,25-27H,21H2,1-5H3,(H,33,40)/t25-,26-,27+,32+/m1/s1
InChIKeySUJOZFZHMXQELS-WEBZSHJMSA-N
MW588.80 g/mol
LogP4.10
Rot. Bonds6

About (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one

(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one (PubChem CID 102487552) has the molecular formula C32H36N2O5SSi and a molecular weight of 588.80 g/mol. Its IUPAC name is (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one.

Molecular Properties

Compound Name(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one
PubChem CID102487552
Molecular FormulaC32H36N2O5SSi
Molecular Weight588.80 g/mol
Exact Mass588.21
IUPAC Name(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one
SMILESCC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@]3(NC(=S)N(c4ccccc4)C3=O)[C@@H]2O1
InChIInChI=1S/C32H36N2O5SSi/c1-30(2,3)41(23-17-11-7-12-18-23,24-19-13-8-14-20-24)36-21-25-32(26-27(37-25)39-31(4,5)38-26)28(35)34(29(40)33-32)22-15-9-6-10-16-22/h6-20,25-27H,21H2,1-5H3,(H,33,40)/t25-,26-,27+,32+/m1/s1
InChIKeySUJOZFZHMXQELS-WEBZSHJMSA-N
XLogP4.10
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one?
The IUPAC name of (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one (CID 102487552) is (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one.
What is the SMILES notation for (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one?
The canonical SMILES for (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one is CC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@]3(NC(=S)N(c4ccccc4)C3=O)[C@@H]2O1.
What is the InChIKey of (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one?
The InChIKey is SUJOZFZHMXQELS-WEBZSHJMSA-N. The full InChI is InChI=1S/C32H36N2O5SSi/c1-30(2,3)41(23-17-11-7-12-18-23,24-19-13-8-14-20-24)36-21-25-32(26-27(37-25)39-31(4,5)38-26)28(35)34(29(40)33-32)22-15-9-6-10-16-22/h6-20,25-27H,21H2,1-5H3,(H,33,40)/t25-,26-,27+,32+/m1/s1.
What are the key properties of (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one?
(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one has a molecular weight of 588.80 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one is sourced from PubChem (CID 102487552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).