[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C33H50N2O8 — CID 163075769

About [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 163075769) has the molecular formula C33H50N2O8 and a molecular weight of 602.77 g/mol. Its IUPAC name is [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

• Compound Name: [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• PubChem CID: 163075769
• Molecular Formula: C33H50N2O8
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.36
• IUPAC Name: [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• SMILES: COc1cc(CC2([C@@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(=O)[C@@]34CCCC[C@@H]3CCC(=O)N4)CCNCC2)ccc1O
• InChI: InChI=1S/C33H50N2O8/c1-22(36)7-6-9-26(42-23(2)37)20-29(43-31(40)33-14-5-4-8-25(33)11-13-30(39)35-33)32(15-17-34-18-16-32)21-24-10-12-27(38)28(19-24)41-3/h10,12,19,22,25-26,29,34,36,38H,4-9,11,13-18,20-21H2,1-3H3,(H,35,39)/t22-,25+,26+,29+,33+/m0/s1
• InChIKey: CHEGCFALHCLXJF-CAGGANBQSA-N
• XLogP: 3.94
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The IUPAC name of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 163075769) is [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

What is the SMILES notation for [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The canonical SMILES for [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is COc1cc(CC2([C@@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)OC(=O)[C@@]34CCCC[C@@H]3CCC(=O)N4)CCNCC2)ccc1O.

What is the InChIKey of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The InChIKey is CHEGCFALHCLXJF-CAGGANBQSA-N. The full InChI is InChI=1S/C33H50N2O8/c1-22(36)7-6-9-26(42-23(2)37)20-29(43-31(40)33-14-5-4-8-25(33)11-13-30(39)35-33)32(15-17-34-18-16-32)21-24-10-12-27(38)28(19-24)41-3/h10,12,19,22,25-26,29,34,36,38H,4-9,11,13-18,20-21H2,1-3H3,(H,35,39)/t22-,25+,26+,29+,33+/m0/s1.

What are the key properties of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 602.77 g/mol, XLogP of 3.94, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 163075769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).