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

C20H25NO6 — CID 138728228

IUPAC[(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate
SMILESCC(=O)O[C@H]1CCN2CC(C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)C12
InChIInChI=1S/C20H25NO6/c1-12-11-21-10-9-16(25-13(2)22)17(21)19(26-14(3)23)18(12)27-20(24)15-7-5-4-6-8-15/h4-8,12,16-19H,9-11H2,1-3H3/t12?,16-,17?,18+,19+/m0/s1
InChIKeyUEGZWUAARTYEHF-GAORWENJSA-N
MW375.42 g/mol
LogP1.80
Rot. Bonds4

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

[(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate (PubChem CID 138728228) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is [(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate
PubChem CID138728228
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name[(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate
SMILESCC(=O)O[C@H]1CCN2CC(C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)C12
InChIInChI=1S/C20H25NO6/c1-12-11-21-10-9-16(25-13(2)22)17(21)19(26-14(3)23)18(12)27-20(24)15-7-5-4-6-8-15/h4-8,12,16-19H,9-11H2,1-3H3/t12?,16-,17?,18+,19+/m0/s1
InChIKeyUEGZWUAARTYEHF-GAORWENJSA-N
XLogP1.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate?
The IUPAC name of [(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate (CID 138728228) is [(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate.
What is the SMILES notation for [(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate?
The canonical SMILES for [(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate is CC(=O)O[C@H]1CCN2CC(C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)C12.
What is the InChIKey of [(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate?
The InChIKey is UEGZWUAARTYEHF-GAORWENJSA-N. The full InChI is InChI=1S/C20H25NO6/c1-12-11-21-10-9-16(25-13(2)22)17(21)19(26-14(3)23)18(12)27-20(24)15-7-5-4-6-8-15/h4-8,12,16-19H,9-11H2,1-3H3/t12?,16-,17?,18+,19+/m0/s1.
What are the key properties of [(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate?
[(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate has a molecular weight of 375.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R)-1,8-diacetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate is sourced from PubChem (CID 138728228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).