[(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate

C34H39NO6 — CID 135023769

IUPAC[(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
SMILESC=CC[C@@H]1C(OC(C)=O)C(OCc2ccccc2)[C@H](OC(C)=O)C(COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C34H39NO6/c1-4-14-30-32(40-25(2)36)34(39-23-29-19-12-7-13-20-29)33(41-26(3)37)31(24-38-22-28-17-10-6-11-18-28)35(30)21-27-15-8-5-9-16-27/h4-13,15-20,30-34H,1,14,21-24H2,2-3H3/t30-,31?,32?,33-,34?/m1/s1
InChIKeyFXWURHPTBVHABM-VLAGBEQESA-N
MW557.69 g/mol
LogP5.48
Rot. Bonds13

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

[(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate (PubChem CID 135023769) has the molecular formula C34H39NO6 and a molecular weight of 557.69 g/mol. Its IUPAC name is [(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
PubChem CID135023769
Molecular FormulaC34H39NO6
Molecular Weight557.69 g/mol
Exact Mass557.28
IUPAC Name[(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
SMILESC=CC[C@@H]1C(OC(C)=O)C(OCc2ccccc2)[C@H](OC(C)=O)C(COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C34H39NO6/c1-4-14-30-32(40-25(2)36)34(39-23-29-19-12-7-13-20-29)33(41-26(3)37)31(24-38-22-28-17-10-6-11-18-28)35(30)21-27-15-8-5-9-16-27/h4-13,15-20,30-34H,1,14,21-24H2,2-3H3/t30-,31?,32?,33-,34?/m1/s1
InChIKeyFXWURHPTBVHABM-VLAGBEQESA-N
XLogP5.48
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
(2R)-1-[(1R)-1-phenylethyl]-2-[(1S,2S)-1,2,3-tris(phenylmethoxy)propyl]aziridine
CID 72707770
(2R,3S,4S)-3,4,5-Tris(benzyloxy)-2-(((R)-1-phenylethyl)amino)pentan-1-ol
CID 72707772

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate?
The IUPAC name of [(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate (CID 135023769) is [(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate.
What is the SMILES notation for [(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate?
The canonical SMILES for [(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate is C=CC[C@@H]1C(OC(C)=O)C(OCc2ccccc2)[C@H](OC(C)=O)C(COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate?
The InChIKey is FXWURHPTBVHABM-VLAGBEQESA-N. The full InChI is InChI=1S/C34H39NO6/c1-4-14-30-32(40-25(2)36)34(39-23-29-19-12-7-13-20-29)33(41-26(3)37)31(24-38-22-28-17-10-6-11-18-28)35(30)21-27-15-8-5-9-16-27/h4-13,15-20,30-34H,1,14,21-24H2,2-3H3/t30-,31?,32?,33-,34?/m1/s1.
What are the key properties of [(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate?
[(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate has a molecular weight of 557.69 g/mol, XLogP of 5.48, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate is sourced from PubChem (CID 135023769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).