[(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate

C120H135Br2Cl3F5N5O15 — CID 157143644

About [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate

[(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate (PubChem CID 157143644) has the molecular formula C120H135Br2Cl3F5N5O15 and a molecular weight of 2248.58 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate.

Molecular Properties

• Compound Name: [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
• PubChem CID: 157143644
• Molecular Formula: C120H135Br2Cl3F5N5O15
• Molecular Weight: 2248.58 g/mol
• Exact Mass: 2243.73
• IUPAC Name: [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
• SMILES: CCCCC(=O)OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(Br)cc3[C@@H]2O1.CCCCC(=O)OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(Cl)cc3[C@@H]2O1.CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1
• InChI: InChI=1S/2C24H27BrFNO3.3C24H27ClFNO3/c5*1-2-3-9-21(28)29-14-17-10-11-18-22(15-7-5-4-6-8-15)27-23-19(24(18)30-17)12-16(25)13-20(23)26/h5*4-8,12-13,17-18,22,24,27H,2-3,9-11,14H2,1H3/t5*17-,18+,22+,24+/m10110/s1
• InChIKey: AKLRTSUNWKWAAH-WKKHUMBKSA-N
• XLogP: 31.30
• TPSA: 237.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.58
LogP ≤ 5	31.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?

The IUPAC name of [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate (CID 157143644) is [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate.

What is the SMILES notation for [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?

The canonical SMILES for [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate is CCCCC(=O)OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(Br)cc3[C@@H]2O1.CCCCC(=O)OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(F)cc(Cl)cc3[C@@H]2O1.CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1.CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.

What is the InChIKey of [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?

The InChIKey is AKLRTSUNWKWAAH-WKKHUMBKSA-N. The full InChI is InChI=1S/2C24H27BrFNO3.3C24H27ClFNO3/c5*1-2-3-9-21(28)29-14-17-10-11-18-22(15-7-5-4-6-8-15)27-23-19(24(18)30-17)12-16(25)13-20(23)26/h5*4-8,12-13,17-18,22,24,27H,2-3,9-11,14H2,1H3/t5*17-,18+,22+,24+/m10110/s1.

What are the key properties of [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?

[(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate has a molecular weight of 2248.58 g/mol, XLogP of 31.30, 30 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,5R,10bS)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-9-bromo-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;bis([(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate);[(2S,4aR,5S,10bR)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate is sourced from PubChem (CID 157143644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).