[(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate

C28H44N2O6 — CID 162833307

IUPAC[(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate
SMILESCCCCC[C@H](C[C@@H](OC(=O)CNC)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O
InChIInChI=1S/C28H44N2O6/c1-4-5-6-8-22(35-20(2)31)17-25(36-26(33)19-29-3)28(12-14-30-15-13-28)18-21-10-11-24(32)27-23(21)9-7-16-34-27/h10-11,22,25,29-30,32H,4-9,12-19H2,1-3H3/t22-,25-/m1/s1
InChIKeyGFIWDVRYRNKPFF-RCZVLFRGSA-N
MW504.67 g/mol
LogP3.66
Rot. Bonds13

About [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate

[(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate (PubChem CID 162833307) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate.

Molecular Properties

Compound Name[(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate
PubChem CID162833307
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Name[(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate
SMILESCCCCC[C@H](C[C@@H](OC(=O)CNC)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O
InChIInChI=1S/C28H44N2O6/c1-4-5-6-8-22(35-20(2)31)17-25(36-26(33)19-29-3)28(12-14-30-15-13-28)18-21-10-11-24(32)27-23(21)9-7-16-34-27/h10-11,22,25,29-30,32H,4-9,12-19H2,1-3H3/t22-,25-/m1/s1
InChIKeyGFIWDVRYRNKPFF-RCZVLFRGSA-N
XLogP3.66
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate
CID 163042079
[(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
[(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162840776
[(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
undecan-6-yl 2-(methylamino)acetate
CID 135139014
[3-acetyloxy-7-hydroxy-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162950180
[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 163050854
[3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162837237
[3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] 2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate
CID 162978603
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate
CID 163097670
(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid
CID 10629760

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate?
The IUPAC name of [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate (CID 162833307) is [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate.
What is the SMILES notation for [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate?
The canonical SMILES for [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate is CCCCC[C@H](C[C@@H](OC(=O)CNC)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O.
What is the InChIKey of [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate?
The InChIKey is GFIWDVRYRNKPFF-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-4-5-6-8-22(35-20(2)31)17-25(36-26(33)19-29-3)28(12-14-30-15-13-28)18-21-10-11-24(32)27-23(21)9-7-16-34-27/h10-11,22,25,29-30,32H,4-9,12-19H2,1-3H3/t22-,25-/m1/s1.
What are the key properties of [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate?
[(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate has a molecular weight of 504.67 g/mol, XLogP of 3.66, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-acetyloxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] 2-(methylamino)acetate is sourced from PubChem (CID 162833307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).