(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione

C14H21NO6S — CID 134974968

IUPAC(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23CNC(=S)O3)O1
InChIInChI=1S/C14H21NO6S/c1-12(2)16-5-7(18-12)8-14(6-15-11(22)21-14)9-10(17-8)20-13(3,4)19-9/h7-10H,5-6H2,1-4H3,(H,15,22)/t7?,8-,9+,10-,14+/m1/s1
InChIKeyQZSVCNSUTURTIR-VSXMMERXSA-N
MW331.39 g/mol
LogP0.66
Rot. Bonds1

About (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione

(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione (PubChem CID 134974968) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione.

Molecular Properties

Compound Name(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione
PubChem CID134974968
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23CNC(=S)O3)O1
InChIInChI=1S/C14H21NO6S/c1-12(2)16-5-7(18-12)8-14(6-15-11(22)21-14)9-10(17-8)20-13(3,4)19-9/h7-10H,5-6H2,1-4H3,(H,15,22)/t7?,8-,9+,10-,14+/m1/s1
InChIKeyQZSVCNSUTURTIR-VSXMMERXSA-N
XLogP0.66
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 85291465
(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-ethenyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione
CID 134864412
(3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one
CID 10593686
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
[(3aR,5S,6R,6aR)-6-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methanol
CID 134975146
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 102001560
1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone
CID 102418452
(3'aR,5'R,6R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2H-pyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-one
CID 100957797
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-N',6-dihydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboximidamide
CID 50990445
(3aR,4'R,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-propan-2-ylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one
CID 23244507
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 45157469

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione?
The IUPAC name of (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione (CID 134974968) is (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione.
What is the SMILES notation for (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione?
The canonical SMILES for (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23CNC(=S)O3)O1.
What is the InChIKey of (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione?
The InChIKey is QZSVCNSUTURTIR-VSXMMERXSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-12(2)16-5-7(18-12)8-14(6-15-11(22)21-14)9-10(17-8)20-13(3,4)19-9/h7-10H,5-6H2,1-4H3,(H,15,22)/t7?,8-,9+,10-,14+/m1/s1.
What are the key properties of (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione?
(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione has a molecular weight of 331.39 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione is sourced from PubChem (CID 134974968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).