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

C20H24N2O6S — CID 102263876

IUPAC(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23NC(=S)N(c2ccccc2)C3=O)O1
InChIInChI=1S/C20H24N2O6S/c1-18(2)24-10-12(26-18)13-20(14-15(25-13)28-19(3,4)27-14)16(23)22(17(29)21-20)11-8-6-5-7-9-11/h5-9,12-15H,10H2,1-4H3,(H,21,29)/t12-,13-,14+,15-,20-/m1/s1
InChIKeyXDDZCDHYEAMRIJ-MKOKDDGESA-N
MW420.49 g/mol
LogP1.67
Rot. Bonds2

About (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one

(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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 102263876) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one
PubChem CID102263876
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23NC(=S)N(c2ccccc2)C3=O)O1
InChIInChI=1S/C20H24N2O6S/c1-18(2)24-10-12(26-18)13-20(14-15(25-13)28-19(3,4)27-14)16(23)22(17(29)21-20)11-8-6-5-7-9-11/h5-9,12-15H,10H2,1-4H3,(H,21,29)/t12-,13-,14+,15-,20-/m1/s1
InChIKeyXDDZCDHYEAMRIJ-MKOKDDGESA-N
XLogP1.67
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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 (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one (CID 102263876) is (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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 (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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 (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23NC(=S)N(c2ccccc2)C3=O)O1.
What is the InChIKey of (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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 XDDZCDHYEAMRIJ-MKOKDDGESA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-18(2)24-10-12(26-18)13-20(14-15(25-13)28-19(3,4)27-14)16(23)22(17(29)21-20)11-8-6-5-7-9-11/h5-9,12-15H,10H2,1-4H3,(H,21,29)/t12-,13-,14+,15-,20-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3'-phenyl-2'-sulfanylidenespiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-imidazolidine]-4'-one?
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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 420.49 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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 102263876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).