methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate

C33H39NO6 — CID 71764043

IUPACmethyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate
SMILESC/C=C/[C@@H](CC(=O)OC)[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1O
InChIInChI=1S/C33H39NO6/c1-3-13-28(20-30(35)37-2)31-33(40-23-27-18-11-6-12-19-27)32(39-22-26-16-9-5-10-17-26)29(34(31)36)24-38-21-25-14-7-4-8-15-25/h3-19,28-29,31-33,36H,20-24H2,1-2H3/b13-3+/t28-,29-,31-,32-,33-/m0/s1
InChIKeyQATPOMXACKQWRN-CPFGFMSBSA-N
MW545.68 g/mol
LogP5.57
Rot. Bonds14

About methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate

methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate (PubChem CID 71764043) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate
PubChem CID71764043
Molecular FormulaC33H39NO6
Molecular Weight545.68 g/mol
Exact Mass545.28
IUPAC Namemethyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate
SMILESC/C=C/[C@@H](CC(=O)OC)[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1O
InChIInChI=1S/C33H39NO6/c1-3-13-28(20-30(35)37-2)31-33(40-23-27-18-11-6-12-19-27)32(39-22-26-16-9-5-10-17-26)29(34(31)36)24-38-21-25-14-7-4-8-15-25/h3-19,28-29,31-33,36H,20-24H2,1-2H3/b13-3+/t28-,29-,31-,32-,33-/m0/s1
InChIKeyQATPOMXACKQWRN-CPFGFMSBSA-N
XLogP5.57
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
dimethyl (2R,3S,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 101233498
(2S,3S,4S,5S)-1-hydroxy-2-(2-methylprop-2-enyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 122363134
dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 101207863
methyl 2-[3-(phenylmethoxymethyl)cyclobutyl]acetate
CID 59252300
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
methyl (2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 101233499
methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 102245685
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
(2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine
CID 53382141

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate?
The IUPAC name of methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate (CID 71764043) is methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate.
What is the SMILES notation for methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate?
The canonical SMILES for methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate is C/C=C/[C@@H](CC(=O)OC)[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1O.
What is the InChIKey of methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate?
The InChIKey is QATPOMXACKQWRN-CPFGFMSBSA-N. The full InChI is InChI=1S/C33H39NO6/c1-3-13-28(20-30(35)37-2)31-33(40-23-27-18-11-6-12-19-27)32(39-22-26-16-9-5-10-17-26)29(34(31)36)24-38-21-25-14-7-4-8-15-25/h3-19,28-29,31-33,36H,20-24H2,1-2H3/b13-3+/t28-,29-,31-,32-,33-/m0/s1.
What are the key properties of methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate?
methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate has a molecular weight of 545.68 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate is sourced from PubChem (CID 71764043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).