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

C14H19NO9 — CID 67721857

IUPAC[(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCC(=O)OC1C(O)C(O)C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C12
InChIInChI=1S/C14H19NO9/c1-5(16)22-8-4-15-9(12(8)23-6(2)17)13(24-7(3)18)10(19)11(20)14(15)21/h8-13,19-20H,4H2,1-3H3/t8?,9?,10?,11?,12-,13?/m1/s1
InChIKeyXSQXFMSZRDIZOM-RVTXZMPXSA-N
MW345.30 g/mol
LogP-2.27
Rot. Bonds3

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

[(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (PubChem CID 67721857) has the molecular formula C14H19NO9 and a molecular weight of 345.30 g/mol. Its IUPAC name is [(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
PubChem CID67721857
Molecular FormulaC14H19NO9
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC Name[(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCC(=O)OC1C(O)C(O)C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C12
InChIInChI=1S/C14H19NO9/c1-5(16)22-8-4-15-9(12(8)23-6(2)17)13(24-7(3)18)10(19)11(20)14(15)21/h8-13,19-20H,4H2,1-3H3/t8?,9?,10?,11?,12-,13?/m1/s1
InChIKeyXSQXFMSZRDIZOM-RVTXZMPXSA-N
XLogP-2.27
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 5-2.27
H-Bond Donors ≤ 52
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)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The IUPAC name of [(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (CID 67721857) is [(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.
What is the SMILES notation for [(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The canonical SMILES for [(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is CC(=O)OC1C(O)C(O)C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C12.
What is the InChIKey of [(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The InChIKey is XSQXFMSZRDIZOM-RVTXZMPXSA-N. The full InChI is InChI=1S/C14H19NO9/c1-5(16)22-8-4-15-9(12(8)23-6(2)17)13(24-7(3)18)10(19)11(20)14(15)21/h8-13,19-20H,4H2,1-3H3/t8?,9?,10?,11?,12-,13?/m1/s1.
What are the key properties of [(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
[(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate has a molecular weight of 345.30 g/mol, XLogP of -2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is sourced from PubChem (CID 67721857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).