[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

C13H17NO7S2 — CID 102027284

IUPAC[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2SC(=S)N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H17NO7S2/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9-12(21-8)23-13(22)14-9/h8-12H,4H2,1-3H3,(H,14,22)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyMENMHHOEBKQHTB-LZQZFOIKSA-N
MW363.41 g/mol
LogP0.13
Rot. Bonds4

About [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 102027284) has the molecular formula C13H17NO7S2 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
PubChem CID102027284
Molecular FormulaC13H17NO7S2
Molecular Weight363.41 g/mol
Exact Mass363.04
IUPAC Name[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2SC(=S)N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H17NO7S2/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9-12(21-8)23-13(22)14-9/h8-12H,4H2,1-3H3,(H,14,22)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyMENMHHOEBKQHTB-LZQZFOIKSA-N
XLogP0.13
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.13
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 [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate with MolForge

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Related Compounds

[(5R,6S,7R)-6,7-diacetyloxy-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 135907982
[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3,3-difluoropropylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 136597429
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate
CID 122391857
[6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 137092517
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
CID 123521750
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3R,4R,4aS,7S,8aS)-3,4,7-triacetyloxy-6-oxo-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-b]pyridin-2-yl]methyl acetate
CID 101422427
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 23584093

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (CID 102027284) is [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2SC(=S)N[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The InChIKey is MENMHHOEBKQHTB-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H17NO7S2/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9-12(21-8)23-13(22)14-9/h8-12H,4H2,1-3H3,(H,14,22)/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 363.41 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 102027284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).