[(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate

C18H21NO6 — CID 15459616

IUPAC[(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate
SMILESO=C(O[C@@]12CCN3C(=O)OC[C@H]3[C@@H]1CC[C@H](O)[C@H]2O)c1ccccc1
InChIInChI=1S/C18H21NO6/c20-14-7-6-12-13-10-24-17(23)19(13)9-8-18(12,15(14)21)25-16(22)11-4-2-1-3-5-11/h1-5,12-15,20-21H,6-10H2/t12-,13-,14-,15+,18-/m0/s1
InChIKeyOFCQEOOPTWIESF-IBTNMTNLSA-N
MW347.37 g/mol
LogP0.94
Rot. Bonds2

About [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate

[(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate (PubChem CID 15459616) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate.

Molecular Properties

Compound Name[(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate
PubChem CID15459616
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name[(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate
SMILESO=C(O[C@@]12CCN3C(=O)OC[C@H]3[C@@H]1CC[C@H](O)[C@H]2O)c1ccccc1
InChIInChI=1S/C18H21NO6/c20-14-7-6-12-13-10-24-17(23)19(13)9-8-18(12,15(14)21)25-16(22)11-4-2-1-3-5-11/h1-5,12-15,20-21H,6-10H2/t12-,13-,14-,15+,18-/m0/s1
InChIKeyOFCQEOOPTWIESF-IBTNMTNLSA-N
XLogP0.94
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate?
The IUPAC name of [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate (CID 15459616) is [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate.
What is the SMILES notation for [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate?
The canonical SMILES for [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate is O=C(O[C@@]12CCN3C(=O)OC[C@H]3[C@@H]1CC[C@H](O)[C@H]2O)c1ccccc1.
What is the InChIKey of [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate?
The InChIKey is OFCQEOOPTWIESF-IBTNMTNLSA-N. The full InChI is InChI=1S/C18H21NO6/c20-14-7-6-12-13-10-24-17(23)19(13)9-8-18(12,15(14)21)25-16(22)11-4-2-1-3-5-11/h1-5,12-15,20-21H,6-10H2/t12-,13-,14-,15+,18-/m0/s1.
What are the key properties of [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate?
[(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate has a molecular weight of 347.37 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate is sourced from PubChem (CID 15459616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).