(7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one

C11H15NO4 — CID 11107022

IUPAC(7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
SMILESO=C1OC[C@@H]2C3=C(CCN12)[C@@H](O)[C@@H](O)CC3
InChIInChI=1S/C11H15NO4/c13-9-2-1-6-7(10(9)14)3-4-12-8(6)5-16-11(12)15/h8-10,13-14H,1-5H2/t8-,9+,10-/m1/s1
InChIKeyCEFXEQCPPUBRKJ-KXUCPTDWSA-N
MW225.24 g/mol
LogP0.02
Rot. Bonds

About (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one

(7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one (PubChem CID 11107022) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one.

Molecular Properties

Compound Name(7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
PubChem CID11107022
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
SMILESO=C1OC[C@@H]2C3=C(CCN12)[C@@H](O)[C@@H](O)CC3
InChIInChI=1S/C11H15NO4/c13-9-2-1-6-7(10(9)14)3-4-12-8(6)5-16-11(12)15/h8-10,13-14H,1-5H2/t8-,9+,10-/m1/s1
InChIKeyCEFXEQCPPUBRKJ-KXUCPTDWSA-N
XLogP0.02
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one with MolForge

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Related Compounds

7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 20660490
(8R,8aS)-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11378639
3-(4-hydroxyoxolan-3-yl)-1,3-oxazolidin-2-one
CID 130715193
(9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one
CID 130977924
3-(2-hydroxycyclohexyl)-1,3-oxazolidin-2-one
CID 22949482
2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
CID 102418176
6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78166480
(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one
CID 160655162
(10aR)-5,10a-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinoline-3,10-dione
CID 58901964
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one
CID 118468529
3,4,5,6-tetrahydroxyoxocan-2-one
CID 174644420
(9aR)-2,3,4,5,9,9a-hexahydro-1H-[1,3]oxazolo[3,4-a][1,3]diazepin-7-one
CID 125477043

Frequently Asked Questions

What is the IUPAC name of (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
The IUPAC name of (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one (CID 11107022) is (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one.
What is the SMILES notation for (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
The canonical SMILES for (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one is O=C1OC[C@@H]2C3=C(CCN12)[C@@H](O)[C@@H](O)CC3.
What is the InChIKey of (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
The InChIKey is CEFXEQCPPUBRKJ-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H15NO4/c13-9-2-1-6-7(10(9)14)3-4-12-8(6)5-16-11(12)15/h8-10,13-14H,1-5H2/t8-,9+,10-/m1/s1.
What are the key properties of (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one?
(7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one has a molecular weight of 225.24 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one is sourced from PubChem (CID 11107022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).