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

C18H22N2O6S — CID 101145891

IUPAC(3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one
SMILESCOc1ccc(COC[C@H]2O[C@]3(NC(=S)NC3=O)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C18H22N2O6S/c1-17(2)25-13-12(9-23-8-10-4-6-11(22-3)7-5-10)24-18(14(13)26-17)15(21)19-16(27)20-18/h4-7,12-14H,8-9H2,1-3H3,(H2,19,20,21,27)/t12-,13-,14-,18-/m1/s1
InChIKeyWFVZFGNTLQERNM-UHQDVWGKSA-N
MW394.45 g/mol
LogP0.83
Rot. Bonds5

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

(3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one (PubChem CID 101145891) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one
PubChem CID101145891
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name(3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one
SMILESCOc1ccc(COC[C@H]2O[C@]3(NC(=S)NC3=O)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C18H22N2O6S/c1-17(2)25-13-12(9-23-8-10-4-6-11(22-3)7-5-10)24-18(14(13)26-17)15(21)19-16(27)20-18/h4-7,12-14H,8-9H2,1-3H3,(H2,19,20,21,27)/t12-,13-,14-,18-/m1/s1
InChIKeyWFVZFGNTLQERNM-UHQDVWGKSA-N
XLogP0.83
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
(3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione
CID 101131803
2-[[(3aS,4R,6R,7R,7aS)-7-[(4-methoxyphenyl)methoxy]-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]ethyl-trimethylsilane
CID 25223673
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(3R,4S,5R)-3-ethenyl-4-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-one
CID 134352834
(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 126970029
(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 10881712
4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 14217553
(1S,2S,6R,8S,9R)-4,4,11,11-tetramethyl-8-[(4-propan-2-yloxyphenyl)methoxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 163056426
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
methyl N-[[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]carbamate
CID 11058024
(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one?
The IUPAC name of (3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one (CID 101145891) is (3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one.
What is the SMILES notation for (3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one?
The canonical SMILES for (3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one is COc1ccc(COC[C@H]2O[C@]3(NC(=S)NC3=O)[C@@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of (3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one?
The InChIKey is WFVZFGNTLQERNM-UHQDVWGKSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-17(2)25-13-12(9-23-8-10-4-6-11(22-3)7-5-10)24-18(14(13)26-17)15(21)19-16(27)20-18/h4-7,12-14H,8-9H2,1-3H3,(H2,19,20,21,27)/t12-,13-,14-,18-/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one?
(3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one has a molecular weight of 394.45 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one is sourced from PubChem (CID 101145891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).