[(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

C20H24N2O7S — CID 136703556

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H]2N/C(=N/Cc3ccccc3)S[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24N2O7S/c1-11(23)26-10-15-16(27-12(2)24)17(28-13(3)25)18-19(29-15)22-20(30-18)21-9-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,21,22)/t15-,16-,17+,18-,19+/m1/s1
InChIKeyMCMGVGLLVOIWCC-FQBWVUSXSA-N
MW436.49 g/mol
LogP1.40
Rot. Bonds6

About [(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

[(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 (PubChem CID 136703556) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID136703556
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H]2N/C(=N/Cc3ccccc3)S[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24N2O7S/c1-11(23)26-10-15-16(27-12(2)24)17(28-13(3)25)18-19(29-15)22-20(30-18)21-9-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,21,22)/t15-,16-,17+,18-,19+/m1/s1
InChIKeyMCMGVGLLVOIWCC-FQBWVUSXSA-N
XLogP1.40
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.40
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 [(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 with MolForge

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Related Compounds

[(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
[(3aS,5R,6R,7S,7aR)-2-[2-[2-[[(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]ethyl-[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]thiazol-2-yl]amino]ethylimino]-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
CID 136703558
[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
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378190
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378192
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(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
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H]2N/C(=N/Cc3ccccc3)S[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is MCMGVGLLVOIWCC-FQBWVUSXSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-11(23)26-10-15-16(27-12(2)24)17(28-13(3)25)18-19(29-15)22-20(30-18)21-9-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,21,22)/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 436.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 136703556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).