[(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate

C17H23NO6 — CID 67755895

IUPAC[(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate
SMILESO=C(O[C@H]1CCCN2[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1ccccc1
InChIInChI=1S/C17H23NO6/c19-9-11-14(20)16(22)15(21)13-12(7-4-8-18(11)13)24-17(23)10-5-2-1-3-6-10/h1-3,5-6,11-16,19-22H,4,7-9H2/t11-,12+,13-,14-,15+,16+/m1/s1
InChIKeyLFRADAQNTJGXBL-UKRFAEJPSA-N
MW337.37 g/mol
LogP-0.87
Rot. Bonds3

About [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate

[(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate (PubChem CID 67755895) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate
PubChem CID67755895
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate
SMILESO=C(O[C@H]1CCCN2[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1ccccc1
InChIInChI=1S/C17H23NO6/c19-9-11-14(20)16(22)15(21)13-12(7-4-8-18(11)13)24-17(23)10-5-2-1-3-6-10/h1-3,5-6,11-16,19-22H,4,7-9H2/t11-,12+,13-,14-,15+,16+/m1/s1
InChIKeyLFRADAQNTJGXBL-UKRFAEJPSA-N
XLogP-0.87
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate?
The IUPAC name of [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate (CID 67755895) is [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate.
What is the SMILES notation for [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate?
The canonical SMILES for [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate is O=C(O[C@H]1CCCN2[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1ccccc1.
What is the InChIKey of [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate?
The InChIKey is LFRADAQNTJGXBL-UKRFAEJPSA-N. The full InChI is InChI=1S/C17H23NO6/c19-9-11-14(20)16(22)15(21)13-12(7-4-8-18(11)13)24-17(23)10-5-2-1-3-6-10/h1-3,5-6,11-16,19-22H,4,7-9H2/t11-,12+,13-,14-,15+,16+/m1/s1.
What are the key properties of [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate?
[(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate has a molecular weight of 337.37 g/mol, XLogP of -0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R,8S,9S,9aS)-7,8,9-trihydroxy-6-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] benzoate is sourced from PubChem (CID 67755895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).