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

C16H18N2O5S — CID 102487550

IUPAC(3aS,5S,6S,6aS)-5-(hydroxymethyl)-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)[C@]3(NC(=S)N(c4ccccc4)C3=O)[C@@H]2O1
InChIInChI=1S/C16H18N2O5S/c1-15(2)22-11-12(23-15)21-10(8-19)16(11)13(20)18(14(24)17-16)9-6-4-3-5-7-9/h3-7,10-12,19H,8H2,1-2H3,(H,17,24)/t10-,11-,12+,16+/m1/s1
InChIKeyXFGRTAJUEMONGE-YMEQNVIZSA-N
MW350.40 g/mol
LogP0.52
Rot. Bonds2

About (3aS,5S,6S,6aS)-5-(hydroxymethyl)-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-(hydroxymethyl)-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 102487550) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (3aS,5S,6S,6aS)-5-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one
PubChem CID102487550
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(3aS,5S,6S,6aS)-5-(hydroxymethyl)-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)[C@]3(NC(=S)N(c4ccccc4)C3=O)[C@@H]2O1
InChIInChI=1S/C16H18N2O5S/c1-15(2)22-11-12(23-15)21-10(8-19)16(11)13(20)18(14(24)17-16)9-6-4-3-5-7-9/h3-7,10-12,19H,8H2,1-2H3,(H,17,24)/t10-,11-,12+,16+/m1/s1
InChIKeyXFGRTAJUEMONGE-YMEQNVIZSA-N
XLogP0.52
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one (CID 102487550) is (3aS,5S,6S,6aS)-5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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)[C@]3(NC(=S)N(c4ccccc4)C3=O)[C@@H]2O1.
What is the InChIKey of (3aS,5S,6S,6aS)-5-(hydroxymethyl)-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 XFGRTAJUEMONGE-YMEQNVIZSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-15(2)22-11-12(23-15)21-10(8-19)16(11)13(20)18(14(24)17-16)9-6-4-3-5-7-9/h3-7,10-12,19H,8H2,1-2H3,(H,17,24)/t10-,11-,12+,16+/m1/s1.
What are the key properties of (3aS,5S,6S,6aS)-5-(hydroxymethyl)-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-(hydroxymethyl)-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 350.40 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,6aS)-5-(hydroxymethyl)-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 102487550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).