[(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

C18H25NO9S — CID 2825601

IUPAC[(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
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)C12COC(=O)C(N1C(C)=O)C(C)(C)S2
InChIInChI=1S/C18H25NO9S/c1-9(20)19-14-16(24)26-8-18(19,29-17(14,5)6)15(28-12(4)23)13(27-11(3)22)7-25-10(2)21/h13-15H,7-8H2,1-6H3/t13-,14?,15-,18?/m0/s1
InChIKeyOTINWLQLIDLIKI-CQDIZWNASA-N
MW431.46 g/mol
LogP0.41
Rot. Bonds6

About [(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

[(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 (PubChem CID 2825601) has the molecular formula C18H25NO9S and a molecular weight of 431.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID2825601
Molecular FormulaC18H25NO9S
Molecular Weight431.46 g/mol
Exact Mass431.13
IUPAC Name[(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
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)C12COC(=O)C(N1C(C)=O)C(C)(C)S2
InChIInChI=1S/C18H25NO9S/c1-9(20)19-14-16(24)26-8-18(19,29-17(14,5)6)15(28-12(4)23)13(27-11(3)22)7-25-10(2)21/h13-15H,7-8H2,1-6H3/t13-,14?,15-,18?/m0/s1
InChIKeyOTINWLQLIDLIKI-CQDIZWNASA-N
XLogP0.41
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)C12COC(=O)C(N1C(C)=O)C(C)(C)S2.
What is the InChIKey of [(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?
The InChIKey is OTINWLQLIDLIKI-CQDIZWNASA-N. The full InChI is InChI=1S/C18H25NO9S/c1-9(20)19-14-16(24)26-8-18(19,29-17(14,5)6)15(28-12(4)23)13(27-11(3)22)7-25-10(2)21/h13-15H,7-8H2,1-6H3/t13-,14?,15-,18?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 431.46 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 2825601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).