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

C35H52N2O8 — CID 162826044

IUPAC[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)O[C@H](CCC[C@H](C)O)C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1
InChIInChI=1S/C35H52N2O8/c1-23(38)7-5-9-27(44-24(2)39)21-30(45-33(42)35-15-4-3-8-26(35)12-14-31(41)37-35)34(16-18-36-19-17-34)22-25-11-13-29(40)32-28(25)10-6-20-43-32/h11,13,23,26-27,30,36,38,40H,3-10,12,14-22H2,1-2H3,(H,37,41)/t23-,26+,27+,30+,35+/m0/s1
InChIKeyPQAZXZQYFOUVAV-OMOGKTERSA-N
MW628.81 g/mol
LogP4.25
Rot. Bonds12

About [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)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-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162826044) has the molecular formula C35H52N2O8 and a molecular weight of 628.81 g/mol. Its IUPAC name is [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)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-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
PubChem CID162826044
Molecular FormulaC35H52N2O8
Molecular Weight628.81 g/mol
Exact Mass628.37
IUPAC Name[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)O[C@H](CCC[C@H](C)O)C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1
InChIInChI=1S/C35H52N2O8/c1-23(38)7-5-9-27(44-24(2)39)21-30(45-33(42)35-15-4-3-8-26(35)12-14-31(41)37-35)34(16-18-36-19-17-34)22-25-11-13-29(40)32-28(25)10-6-20-43-32/h11,13,23,26-27,30,36,38,40H,3-10,12,14-22H2,1-2H3,(H,37,41)/t23-,26+,27+,30+,35+/m0/s1
InChIKeyPQAZXZQYFOUVAV-OMOGKTERSA-N
XLogP4.25
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.81
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)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-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162826044) is [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)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-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)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-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CC(=O)O[C@H](CCC[C@H](C)O)C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1.
What is the InChIKey of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The InChIKey is PQAZXZQYFOUVAV-OMOGKTERSA-N. The full InChI is InChI=1S/C35H52N2O8/c1-23(38)7-5-9-27(44-24(2)39)21-30(45-33(42)35-15-4-3-8-26(35)12-14-31(41)37-35)34(16-18-36-19-17-34)22-25-11-13-29(40)32-28(25)10-6-20-43-32/h11,13,23,26-27,30,36,38,40H,3-10,12,14-22H2,1-2H3,(H,37,41)/t23-,26+,27+,30+,35+/m0/s1.
What are the key properties of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)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-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)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 628.81 g/mol, XLogP of 4.25, 12 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-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)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 162826044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).