(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate

C13H17NO7S2 — CID 123521750

IUPAC(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
SMILESCC(=O)OCC1SC2OC(=S)NC2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H17NO7S2/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9-12(23-8)21-13(22)14-9/h8-12H,4H2,1-3H3,(H,14,22)
InChIKeyPJGIEBKRJMSGFP-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.13
Rot. Bonds4

About (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate

(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate (PubChem CID 123521750) has the molecular formula C13H17NO7S2 and a molecular weight of 363.41 g/mol. Its IUPAC name is (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate.

Molecular Properties

Compound Name(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
PubChem CID123521750
Molecular FormulaC13H17NO7S2
Molecular Weight363.41 g/mol
Exact Mass363.04
IUPAC Name(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
SMILESCC(=O)OCC1SC2OC(=S)NC2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H17NO7S2/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9-12(23-8)21-13(22)14-9/h8-12H,4H2,1-3H3,(H,14,22)
InChIKeyPJGIEBKRJMSGFP-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate?
The IUPAC name of (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate (CID 123521750) is (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate.
What is the SMILES notation for (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate?
The canonical SMILES for (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate is CC(=O)OCC1SC2OC(=S)NC2C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate?
The InChIKey is PJGIEBKRJMSGFP-UHFFFAOYSA-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(23-8)21-13(22)14-9/h8-12H,4H2,1-3H3,(H,14,22).
What are the key properties of (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate?
(6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-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 (6,7-diacetyloxy-2-sulfanylidene-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate is sourced from PubChem (CID 123521750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).