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

C22H28N2O8S — CID 137092517

IUPAC[6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OCC1OC2S/C(=N\CCOCc3ccccc3)NC2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H28N2O8S/c1-13(25)29-12-17-19(30-14(2)26)20(31-15(3)27)18-21(32-17)33-22(24-18)23-9-10-28-11-16-7-5-4-6-8-16/h4-8,17-21H,9-12H2,1-3H3,(H,23,24)
InChIKeyCQRLMZHICDHJDZ-UHFFFAOYSA-N
MW480.54 g/mol
LogP1.42
Rot. Bonds9

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

[6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 137092517) has the molecular formula C22H28N2O8S and a molecular weight of 480.54 g/mol. Its IUPAC name is [6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
PubChem CID137092517
Molecular FormulaC22H28N2O8S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Name[6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OCC1OC2S/C(=N\CCOCc3ccccc3)NC2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H28N2O8S/c1-13(25)29-12-17-19(30-14(2)26)20(31-15(3)27)18-21(32-17)33-22(24-18)23-9-10-28-11-16-7-5-4-6-8-16/h4-8,17-21H,9-12H2,1-3H3,(H,23,24)
InChIKeyCQRLMZHICDHJDZ-UHFFFAOYSA-N
XLogP1.42
TPSA121.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
[(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,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
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate
CID 67929786
[(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,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983

Frequently Asked Questions

What is the IUPAC name of [6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The IUPAC name of [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) is [6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.
What is the SMILES notation for [6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The canonical SMILES for [6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is CC(=O)OCC1OC2S/C(=N\CCOCc3ccccc3)NC2C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The InChIKey is CQRLMZHICDHJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8S/c1-13(25)29-12-17-19(30-14(2)26)20(31-15(3)27)18-21(32-17)33-22(24-18)23-9-10-28-11-16-7-5-4-6-8-16/h4-8,17-21H,9-12H2,1-3H3,(H,23,24).
What are the key properties of [6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
[6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 480.54 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-diacetyloxy-2-(2-phenylmethoxyethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 137092517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).