[(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate

C13H17NO8S — CID 10247084

IUPAC[(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=S)N[C@@H]21
InChIInChI=1S/C13H17NO8S/c1-5(15)18-4-8(19-6(2)16)10-9-11(22-13(23)14-9)12(21-10)20-7(3)17/h8-12H,4H2,1-3H3,(H,14,23)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyGFIYGGQUCUQZJF-LZQZFOIKSA-N
MW347.35 g/mol
LogP-0.59
Rot. Bonds5

About [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate

[(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate (PubChem CID 10247084) has the molecular formula C13H17NO8S and a molecular weight of 347.35 g/mol. Its IUPAC name is [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate
PubChem CID10247084
Molecular FormulaC13H17NO8S
Molecular Weight347.35 g/mol
Exact Mass347.07
IUPAC Name[(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=S)N[C@@H]21
InChIInChI=1S/C13H17NO8S/c1-5(15)18-4-8(19-6(2)16)10-9-11(22-13(23)14-9)12(21-10)20-7(3)17/h8-12H,4H2,1-3H3,(H,14,23)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyGFIYGGQUCUQZJF-LZQZFOIKSA-N
XLogP-0.59
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate with MolForge

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Related Compounds

[(3aR,4S,6S,6aR)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 76764125
[(2R)-2-[(3aR,4S,6S,6aR)-3-acetyl-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate
CID 10068908
[(1S,2R,6R,8S,9R)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate
CID 10470226
[(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4R)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 11278087
[(3aS,4R,6R,6aS)-2,2-dimethyl-6-[(4S)-2-sulfanylidene-1,3-oxazolidin-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 11324129
[(1S,2R,6R,8S,9S)-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate
CID 101674402

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate (CID 10247084) is [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=S)N[C@@H]21.
What is the InChIKey of [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate?
The InChIKey is GFIYGGQUCUQZJF-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H17NO8S/c1-5(15)18-4-8(19-6(2)16)10-9-11(22-13(23)14-9)12(21-10)20-7(3)17/h8-12H,4H2,1-3H3,(H,14,23)/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate?
[(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate has a molecular weight of 347.35 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,4S,6S,6aR)-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 10247084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).