[(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate

C20H27NO6 — CID 18642018

IUPAC[(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCN2CC(O)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@H]12
InChIInChI=1S/C20H27NO6/c1-2-6-16(23)26-15-9-10-21-12-14(22)20(19(25)18(15)21)27-17(24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,18-20,22,25H,2,6,9-12H2,1H3/t14?,15-,18-,19-,20-/m0/s1
InChIKeyFNLOFZRPYJXCKW-ZGYJVDLSSA-N
MW377.44 g/mol
LogP0.66
Rot. Bonds6

About [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate

[(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate (PubChem CID 18642018) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate.

Molecular Properties

Compound Name[(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
PubChem CID18642018
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name[(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCN2CC(O)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@H]12
InChIInChI=1S/C20H27NO6/c1-2-6-16(23)26-15-9-10-21-12-14(22)20(19(25)18(15)21)27-17(24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,18-20,22,25H,2,6,9-12H2,1H3/t14?,15-,18-,19-,20-/m0/s1
InChIKeyFNLOFZRPYJXCKW-ZGYJVDLSSA-N
XLogP0.66
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate?
The IUPAC name of [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate (CID 18642018) is [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate.
What is the SMILES notation for [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate?
The canonical SMILES for [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate is CCCC(=O)O[C@H]1CCN2CC(O)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@H]12.
What is the InChIKey of [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate?
The InChIKey is FNLOFZRPYJXCKW-ZGYJVDLSSA-N. The full InChI is InChI=1S/C20H27NO6/c1-2-6-16(23)26-15-9-10-21-12-14(22)20(19(25)18(15)21)27-17(24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,18-20,22,25H,2,6,9-12H2,1H3/t14?,15-,18-,19-,20-/m0/s1.
What are the key properties of [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate?
[(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate has a molecular weight of 377.44 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate is sourced from PubChem (CID 18642018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).