1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid

C68H94N4O15 — CID 158913589

About 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid

1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid (PubChem CID 158913589) has the molecular formula C68H94N4O15 and a molecular weight of 1207.51 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid.

Molecular Properties

• Compound Name: 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid
• PubChem CID: 158913589
• Molecular Formula: C68H94N4O15
• Molecular Weight: 1207.51 g/mol
• Exact Mass: 1206.67
• IUPAC Name: 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid
• SMILES: C=CCCCCC[C@H](C)C(=O)O.C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@]2(CCc3c(c(C)nc4ccc(OC)cc34)O2)C[C@H]1C(=O)OC.COC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4ccc(OC)cc34)O2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H46N2O7.C24H30N2O6.C10H18O2/c1-8-9-10-11-12-13-23(18-29(37)42-33(3,4)5)31(38)36-21-34(20-28(36)32(39)41-7)17-16-25-26-19-24(40-6)14-15-27(26)35-22(2)30(25)43-34;1-14-20-16(17-11-15(29-5)7-8-18(17)25-14)9-10-24(31-20)12-19(21(27)30-6)26(13-24)22(28)32-23(2,3)4;1-3-4-5-6-7-8-9(2)10(11)12/h8,14-15,19,23,28H,1,9-13,16-18,20-21H2,2-7H3;7-8,11,19H,9-10,12-13H2,1-6H3;3,9H,1,4-8H2,2H3,(H,11,12)/t23-,28+,34-;19-,24+;9-/m100/s1
• InChIKey: JGYMHVCDXCDJLS-HHZYTADESA-N
• XLogP: 12.52
• TPSA: 228.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.51
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid?

The IUPAC name of 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid (CID 158913589) is 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid.

What is the SMILES notation for 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid?

The canonical SMILES for 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid is C=CCCCCC[C@H](C)C(=O)O.C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@]2(CCc3c(c(C)nc4ccc(OC)cc34)O2)C[C@H]1C(=O)OC.COC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4ccc(OC)cc34)O2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid?

The InChIKey is JGYMHVCDXCDJLS-HHZYTADESA-N. The full InChI is InChI=1S/C34H46N2O7.C24H30N2O6.C10H18O2/c1-8-9-10-11-12-13-23(18-29(37)42-33(3,4)5)31(38)36-21-34(20-28(36)32(39)41-7)17-16-25-26-19-24(40-6)14-15-27(26)35-22(2)30(25)43-34;1-14-20-16(17-11-15(29-5)7-8-18(17)25-14)9-10-24(31-20)12-19(21(27)30-6)26(13-24)22(28)32-23(2,3)4;1-3-4-5-6-7-8-9(2)10(11)12/h8,14-15,19,23,28H,1,9-13,16-18,20-21H2,2-7H3;7-8,11,19H,9-10,12-13H2,1-6H3;3,9H,1,4-8H2,2H3,(H,11,12)/t23-,28+,34-;19-,24+;9-/m100/s1.

What are the key properties of 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid?

1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid has a molecular weight of 1207.51 g/mol, XLogP of 12.52, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid is sourced from PubChem (CID 158913589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).