[(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate

C14H19NO7 — CID 11781953

IUPAC[(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)CCC(=O)N2C[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7/c1-7(16)20-10-4-5-12(19)15-6-11(21-8(2)17)14(13(10)15)22-9(3)18/h10-11,13-14H,4-6H2,1-3H3/t10-,11-,13-,14-/m1/s1
InChIKeyKEMMPEFGJLZARI-HBJVGIJOSA-N
MW313.31 g/mol
LogP-0.21
Rot. Bonds3

About [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate

[(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate (PubChem CID 11781953) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
PubChem CID11781953
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name[(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)CCC(=O)N2C[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7/c1-7(16)20-10-4-5-12(19)15-6-11(21-8(2)17)14(13(10)15)22-9(3)18/h10-11,13-14H,4-6H2,1-3H3/t10-,11-,13-,14-/m1/s1
InChIKeyKEMMPEFGJLZARI-HBJVGIJOSA-N
XLogP-0.21
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.21
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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Related Compounds

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CID 13870671
CID 13870671
CID 21581856
CID 21581856
CID 22857246
CID 22857246
CID 22857247
CID 22857247
CID 22857249
CID 22857249
CID 22857252
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CID 53648959
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CID 57251984
CID 57251984

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate?
The IUPAC name of [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate (CID 11781953) is [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate.
What is the SMILES notation for [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate?
The canonical SMILES for [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)CCC(=O)N2C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate?
The InChIKey is KEMMPEFGJLZARI-HBJVGIJOSA-N. The full InChI is InChI=1S/C14H19NO7/c1-7(16)20-10-4-5-12(19)15-6-11(21-8(2)17)14(13(10)15)22-9(3)18/h10-11,13-14H,4-6H2,1-3H3/t10-,11-,13-,14-/m1/s1.
What are the key properties of [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate?
[(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate has a molecular weight of 313.31 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate is sourced from PubChem (CID 11781953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).