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

C19H23NO7 — CID 15139203

IUPAC[(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)CCN2CC(O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H23NO7/c1-11(21)25-15-8-9-20-10-14(23)17(18(16(15)20)26-12(2)22)27-19(24)13-6-4-3-5-7-13/h3-7,14-18,23H,8-10H2,1-2H3/t14?,15-,16+,17+,18+/m0/s1
InChIKeyWPQSPRBWBBSFLT-RKSHBFDDSA-N
MW377.39 g/mol
LogP0.52
Rot. Bonds4

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

[(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate (PubChem CID 15139203) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate
PubChem CID15139203
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name[(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)CCN2CC(O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H23NO7/c1-11(21)25-15-8-9-20-10-14(23)17(18(16(15)20)26-12(2)22)27-19(24)13-6-4-3-5-7-13/h3-7,14-18,23H,8-10H2,1-2H3/t14?,15-,16+,17+,18+/m0/s1
InChIKeyWPQSPRBWBBSFLT-RKSHBFDDSA-N
XLogP0.52
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate (CID 15139203) is [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate is CC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)CCN2CC(O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate?
The InChIKey is WPQSPRBWBBSFLT-RKSHBFDDSA-N. The full InChI is InChI=1S/C19H23NO7/c1-11(21)25-15-8-9-20-10-14(23)17(18(16(15)20)26-12(2)22)27-19(24)13-6-4-3-5-7-13/h3-7,14-18,23H,8-10H2,1-2H3/t14?,15-,16+,17+,18+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate?
[(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate has a molecular weight of 377.39 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,8aR)-1,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] benzoate is sourced from PubChem (CID 15139203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).