[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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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).