[(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

C15H22N2O7S — CID 135907982

IUPAC[(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
SMILESCC/N=C1/NC2C(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)S1
InChIInChI=1S/C15H22N2O7S/c1-5-16-15-17-11-13(23-9(4)20)12(22-8(3)19)10(6-21-7(2)18)24-14(11)25-15/h10-14H,5-6H2,1-4H3,(H,16,17)/t10-,11?,12-,13-,14?/m1/s1
InChIKeyFMXKWKMYEAHACV-LYPMUSHJSA-N
MW374.42 g/mol
LogP0.22
Rot. Bonds5

About [(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

[(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 (PubChem CID 135907982) has the molecular formula C15H22N2O7S and a molecular weight of 374.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135907982
Molecular FormulaC15H22N2O7S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC Name[(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
SMILESCC/N=C1/NC2C(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)S1
InChIInChI=1S/C15H22N2O7S/c1-5-16-15-17-11-13(23-9(4)20)12(22-8(3)19)10(6-21-7(2)18)24-14(11)25-15/h10-14H,5-6H2,1-4H3,(H,16,17)/t10-,11?,12-,13-,14?/m1/s1
InChIKeyFMXKWKMYEAHACV-LYPMUSHJSA-N
XLogP0.22
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[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
[(3aS,5R,6R,7S,7aR)-2-[3-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]-2-hydroxypropyl]imino-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
CID 136703561
[(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
2-ethylimino-5-(hydroxymethyl)-7-methoxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137157047
[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-benzylimino-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
CID 136703556
[(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
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC/N=C1/NC2C(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)S1.
What is the InChIKey of [(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?
The InChIKey is FMXKWKMYEAHACV-LYPMUSHJSA-N. The full InChI is InChI=1S/C15H22N2O7S/c1-5-16-15-17-11-13(23-9(4)20)12(22-8(3)19)10(6-21-7(2)18)24-14(11)25-15/h10-14H,5-6H2,1-4H3,(H,16,17)/t10-,11?,12-,13-,14?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 374.42 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135907982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).