[4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate

C19H25NO11S — CID 72671443

IUPAC[4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(=O)C2CSC1N2C(C)=O
InChIInChI=1S/C19H25NO11S/c1-8(21)20-13-7-32-18(20)17(31-19(13)26)16(30-12(5)25)15(29-11(4)24)14(28-10(3)23)6-27-9(2)22/h13-18H,6-7H2,1-5H3
InChIKeyCLTRPFHGRORABV-UHFFFAOYSA-N
MW475.47 g/mol
LogP-0.44
Rot. Bonds8

About [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate

[4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate (PubChem CID 72671443) has the molecular formula C19H25NO11S and a molecular weight of 475.47 g/mol. Its IUPAC name is [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate.

Molecular Properties

Compound Name[4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate
PubChem CID72671443
Molecular FormulaC19H25NO11S
Molecular Weight475.47 g/mol
Exact Mass475.11
IUPAC Name[4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(=O)C2CSC1N2C(C)=O
InChIInChI=1S/C19H25NO11S/c1-8(21)20-13-7-32-18(20)17(31-19(13)26)16(30-12(5)25)15(29-11(4)24)14(28-10(3)23)6-27-9(2)22/h13-18H,6-7H2,1-5H3
InChIKeyCLTRPFHGRORABV-UHFFFAOYSA-N
XLogP-0.44
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-[(5S)-8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl]-2,3-diacetyloxypropyl] acetate
CID 2817372
[(2S,3S)-3-(8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-5-yl)-2,3-diacetyloxypropyl] acetate
CID 2825601
Methyl 3-(hydroxymethyl)-2-[1,2,3,4,5-pentakis(acetyloxy)pentyl]-1,3-thiazolidine-4-carboxylate
CID 11837462
[(2R,3R)-3-(8-acetyl-7,7-dimethyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3-diacetyloxypropyl] acetate
CID 44825332
3-Acetyl-2-(1,2,3,4,5-pentaacetoxy-pentyl)-thiazolidine-4-carboxylic acid
CID 583243
(2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid
CID 2825732
methyl (2S,4R)-3-acetyl-2-[(1S,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-1,3-thiazolidine-4-carboxylate
CID 2825782
(6,7-Diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate
CID 123435031
[(5S,6R,7S,8R,8aR)-6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
CID 144290338
Methyl 3-acetyl-2-(1,2,3,4-tetraacetyloxybutyl)-1,3-thiazolidine-4-carboxylate
CID 583244
methyl (2S,4R)-3-acetyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylate
CID 2825783
Methyl 3-(hydroxymethyl)-2-(1,2,3,4,5-pentaacetyloxypentyl)-1,3-thiazolidine-4-carboxylate
CID 3434320

Frequently Asked Questions

What is the IUPAC name of [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate?
The IUPAC name of [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate (CID 72671443) is [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate.
What is the SMILES notation for [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate?
The canonical SMILES for [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(=O)C2CSC1N2C(C)=O.
What is the InChIKey of [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate?
The InChIKey is CLTRPFHGRORABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO11S/c1-8(21)20-13-7-32-18(20)17(31-19(13)26)16(30-12(5)25)15(29-11(4)24)14(28-10(3)23)6-27-9(2)22/h13-18H,6-7H2,1-5H3.
What are the key properties of [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate?
[4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate has a molecular weight of 475.47 g/mol, XLogP of -0.44, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-acetyl-2-oxo-3-oxa-6-thia-8-azabicyclo[3.2.1]octan-4-yl)-2,3,4-triacetyloxybutyl] acetate is sourced from PubChem (CID 72671443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).