(6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate

C15H21NO8S — CID 123435031

IUPAC(6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate
SMILESCCSC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2COC(=O)N21
InChIInChI=1S/C15H21NO8S/c1-5-25-14-13(24-9(4)19)12(23-8(3)18)11(22-7(2)17)10-6-21-15(20)16(10)14/h10-14H,5-6H2,1-4H3
InChIKeySDUAQWVHXPMONB-UHFFFAOYSA-N
MW375.40 g/mol
LogP0.70
Rot. Bonds5

About (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate

(6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate (PubChem CID 123435031) has the molecular formula C15H21NO8S and a molecular weight of 375.40 g/mol. Its IUPAC name is (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate.

Molecular Properties

Compound Name(6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate
PubChem CID123435031
Molecular FormulaC15H21NO8S
Molecular Weight375.40 g/mol
Exact Mass375.10
IUPAC Name(6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate
SMILESCCSC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2COC(=O)N21
InChIInChI=1S/C15H21NO8S/c1-5-25-14-13(24-9(4)19)12(23-8(3)18)11(22-7(2)17)10-6-21-15(20)16(10)14/h10-14H,5-6H2,1-4H3
InChIKeySDUAQWVHXPMONB-UHFFFAOYSA-N
XLogP0.70
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) 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 (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate?
The IUPAC name of (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) is (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate.
What is the SMILES notation for (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate?
The canonical SMILES for (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate is CCSC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2COC(=O)N21.
What is the InChIKey of (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate?
The InChIKey is SDUAQWVHXPMONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO8S/c1-5-25-14-13(24-9(4)19)12(23-8(3)18)11(22-7(2)17)10-6-21-15(20)16(10)14/h10-14H,5-6H2,1-4H3.
What are the key properties of (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate?
(6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate has a molecular weight of 375.40 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diacetyloxy-5-ethylsulfanyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl) acetate is sourced from PubChem (CID 123435031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).