[(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate

C33H37NO6 — CID 11168745

IUPAC[(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate
SMILESC=C[C@@H]1[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C33H37NO6/c1-4-29-31(39-24(2)35)33(38-22-28-18-12-7-13-19-28)32(40-25(3)36)30(23-37-21-27-16-10-6-11-17-27)34(29)20-26-14-8-5-9-15-26/h4-19,29-33H,1,20-23H2,2-3H3/t29-,30-,31+,32-,33-/m1/s1
InChIKeyXFPVSPRRGLSZLW-IZDBAANZSA-N
MW543.66 g/mol
LogP5.09
Rot. Bonds12

About [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate

[(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate (PubChem CID 11168745) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate
PubChem CID11168745
Molecular FormulaC33H37NO6
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC Name[(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate
SMILESC=C[C@@H]1[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C33H37NO6/c1-4-29-31(39-24(2)35)33(38-22-28-18-12-7-13-19-28)32(40-25(3)36)30(23-37-21-27-16-10-6-11-17-27)34(29)20-26-14-8-5-9-15-26/h4-19,29-33H,1,20-23H2,2-3H3/t29-,30-,31+,32-,33-/m1/s1
InChIKeyXFPVSPRRGLSZLW-IZDBAANZSA-N
XLogP5.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Deoxynojirimycin Tetrabenzyl Ether
CID 11027759
Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981233
(2R,3S)-(-)-N-Z-6-oxo-2,3-diphenylmorpholine
CID 981238
Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 3902786
Propionic acid (3S,4S)-4-(2-benzhydryloxy-ethyl)-1-(4-fluoro-benzyl)-piperidin-3-yl ester
CID 10950863
1-Piperazinepropanol, 4-(diphenylmethyl)-alpha-phenyl-, propanoate (ester)
CID 3073540
(4R,5S)-4-phenyl-5-phenylmethoxy-3-propan-2-yl-1,3-oxazinane
CID 44185938
(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
Indolizine, octahydro-8-methoxy-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97546065
(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
CID 162401793
benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10993081
Piperidine, 3,4,5-tris(phenylmethoxy)-2-((phenylmethoxy)methyl)-
CID 14444606

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate (CID 11168745) is [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate is C=C[C@@H]1[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate?
The InChIKey is XFPVSPRRGLSZLW-IZDBAANZSA-N. The full InChI is InChI=1S/C33H37NO6/c1-4-29-31(39-24(2)35)33(38-22-28-18-12-7-13-19-28)32(40-25(3)36)30(23-37-21-27-16-10-6-11-17-27)34(29)20-26-14-8-5-9-15-26/h4-19,29-33H,1,20-23H2,2-3H3/t29-,30-,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate?
[(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate has a molecular weight of 543.66 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate is sourced from PubChem (CID 11168745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).