[(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate

C21H25NO8 — CID 90472062

IUPAC[(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)CN2CC[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C21H25NO8/c1-12(23)27-16-9-10-22-11-17(30-21(26)15-7-5-4-6-8-15)19(28-13(2)24)20(18(16)22)29-14(3)25/h4-8,16-20H,9-11H2,1-3H3/t16-,17-,18+,19+,20+/m0/s1
InChIKeyQQHMCFAWHFYUFE-CENDIDJXSA-N
MW419.43 g/mol
LogP1.10
Rot. Bonds5

About [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate

[(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate (PubChem CID 90472062) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
PubChem CID90472062
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Name[(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)CN2CC[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C21H25NO8/c1-12(23)27-16-9-10-22-11-17(30-21(26)15-7-5-4-6-8-15)19(28-13(2)24)20(18(16)22)29-14(3)25/h4-8,16-20H,9-11H2,1-3H3/t16-,17-,18+,19+,20+/m0/s1
InChIKeyQQHMCFAWHFYUFE-CENDIDJXSA-N
XLogP1.10
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate (CID 90472062) is [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)CN2CC[C@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate?
The InChIKey is QQHMCFAWHFYUFE-CENDIDJXSA-N. The full InChI is InChI=1S/C21H25NO8/c1-12(23)27-16-9-10-22-11-17(30-21(26)15-7-5-4-6-8-15)19(28-13(2)24)20(18(16)22)29-14(3)25/h4-8,16-20H,9-11H2,1-3H3/t16-,17-,18+,19+,20+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate?
[(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate has a molecular weight of 419.43 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate is sourced from PubChem (CID 90472062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).