(6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione

C17H17NO4 — CID 10661863

IUPAC(6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione
SMILESO=C1C=C[C@@]2(O)[C@@H]3COC(=O)N3CC[C@]2(c2ccccc2)C1
InChIInChI=1S/C17H17NO4/c19-13-6-7-17(21)14-11-22-15(20)18(14)9-8-16(17,10-13)12-4-2-1-3-5-12/h1-7,14,21H,8-11H2/t14-,16+,17+/m0/s1
InChIKeyIFLWUHJYPXJZJA-USXIJHARSA-N
MW299.33 g/mol
LogP1.41
Rot. Bonds1

About (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione

(6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione (PubChem CID 10661863) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione.

Molecular Properties

Compound Name(6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione
PubChem CID10661863
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione
SMILESO=C1C=C[C@@]2(O)[C@@H]3COC(=O)N3CC[C@]2(c2ccccc2)C1
InChIInChI=1S/C17H17NO4/c19-13-6-7-17(21)14-11-22-15(20)18(14)9-8-16(17,10-13)12-4-2-1-3-5-12/h1-7,14,21H,8-11H2/t14-,16+,17+/m0/s1
InChIKeyIFLWUHJYPXJZJA-USXIJHARSA-N
XLogP1.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione with MolForge

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Related Compounds

[(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
5-hydroxy-5-phenyl-1-azabicyclo[4.2.0]octan-2-one
CID 544551
(4S,6R)-4,6-diphenyl-5-oxa-1,9-diazatetracyclo[7.2.1.04,11.06,10]dodecan-12-one
CID 177493805
(1R,8aS)-1-hydroxy-1-phenyl-2,5,6,7,8,8a-hexahydroindolizin-3-one
CID 125489087
2,2-diphenyl-3H-pyran-4-one
CID 72942613
(3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one
CID 54578472
[(6aS,7S,8S,10aR,10bS)-7-benzoyloxy-6a-chloro-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-8-yl] benzoate
CID 15459610
6-phenyl-3-(2-phenylcyclopropyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 59532358
4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 583150
1,1-diphenyl-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a][1,4]diazepin-3-one
CID 23122043
[(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate
CID 11833102
(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 58954920

Frequently Asked Questions

What is the IUPAC name of (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione?
The IUPAC name of (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione (CID 10661863) is (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione.
What is the SMILES notation for (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione?
The canonical SMILES for (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione is O=C1C=C[C@@]2(O)[C@@H]3COC(=O)N3CC[C@]2(c2ccccc2)C1.
What is the InChIKey of (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione?
The InChIKey is IFLWUHJYPXJZJA-USXIJHARSA-N. The full InChI is InChI=1S/C17H17NO4/c19-13-6-7-17(21)14-11-22-15(20)18(14)9-8-16(17,10-13)12-4-2-1-3-5-12/h1-7,14,21H,8-11H2/t14-,16+,17+/m0/s1.
What are the key properties of (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione?
(6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione has a molecular weight of 299.33 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS,10bS)-10a-hydroxy-6a-phenyl-5,6,7,10b-tetrahydro-1H-[1,3]oxazolo[4,3-a]isoquinoline-3,8-dione is sourced from PubChem (CID 10661863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).