[(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

C25H24ClNO6 — CID 15459610

IUPAC[(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
SMILESO=C(O[C@H]1CC[C@@H]2[C@H]3COC(=O)N3CC[C@@]2(Cl)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24ClNO6/c26-25-13-14-27-19(15-31-24(27)30)18(25)11-12-20(32-22(28)16-7-3-1-4-8-16)21(25)33-23(29)17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19-,20+,21+,25+/m1/s1
InChIKeyKPKSTSCGHVSCSH-BHQAQYLNSA-N
MW469.92 g/mol
LogP4.05
Rot. Bonds4

About [(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

[(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 (PubChem CID 15459610) has the molecular formula C25H24ClNO6 and a molecular weight of 469.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID15459610
Molecular FormulaC25H24ClNO6
Molecular Weight469.92 g/mol
Exact Mass469.13
IUPAC Name[(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
SMILESO=C(O[C@H]1CC[C@@H]2[C@H]3COC(=O)N3CC[C@@]2(Cl)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24ClNO6/c26-25-13-14-27-19(15-31-24(27)30)18(25)11-12-20(32-22(28)16-7-3-1-4-8-16)21(25)33-23(29)17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19-,20+,21+,25+/m1/s1
InChIKeyKPKSTSCGHVSCSH-BHQAQYLNSA-N
XLogP4.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(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 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
[(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
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
CID 141187477
[(1R,6R,8S)-6-hydroxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl] benzoate
CID 10825295
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate
CID 10385885
[(3R)-4-hydroxyoxan-3-yl] benzoate
CID 155182025
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
CID 91284677

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O[C@H]1CC[C@@H]2[C@H]3COC(=O)N3CC[C@@]2(Cl)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is KPKSTSCGHVSCSH-BHQAQYLNSA-N. The full InChI is InChI=1S/C25H24ClNO6/c26-25-13-14-27-19(15-31-24(27)30)18(25)11-12-20(32-22(28)16-7-3-1-4-8-16)21(25)33-23(29)17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19-,20+,21+,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 469.92 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 15459610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).