(2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine

C28H33NO6 — CID 11784899

IUPAC(2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine
SMILESCOCO[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N(O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H33NO6/c1-31-20-35-28-26(23-13-15-24(32-2)16-14-23)29(30)25(19-33-17-21-9-5-3-6-10-21)27(28)34-18-22-11-7-4-8-12-22/h3-16,25-28,30H,17-20H2,1-2H3/t25-,26-,27-,28-/m1/s1
InChIKeyYOTJHVRQBWYUGA-BIYDSLDMSA-N
MW479.57 g/mol
LogP4.60
Rot. Bonds12

About (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine

(2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 11784899) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID11784899
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name(2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine
SMILESCOCO[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N(O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H33NO6/c1-31-20-35-28-26(23-13-15-24(32-2)16-14-23)29(30)25(19-33-17-21-9-5-3-6-10-21)27(28)34-18-22-11-7-4-8-12-22/h3-16,25-28,30H,17-20H2,1-2H3/t25-,26-,27-,28-/m1/s1
InChIKeyYOTJHVRQBWYUGA-BIYDSLDMSA-N
XLogP4.60
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-[2-(1,3-Dioxan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-3-oxido-1-oxa-8-aza-3-azoniaspiro[4.5]decane
CID 22386653
(2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol
CID 10918380
[(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate
CID 11201656
[(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium
CID 11286112
(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol
CID 12967278
(2R,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine
CID 15114851
(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine
CID 15114852
(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine
CID 24179923
(2s,3s,5r)-2-Benzyl-3-(benzyloxy)-1-(4-methoxy-benzyl)-5-nonylpyrrolidine
CID 49871658
(1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethanol
CID 122218328
(2s,3s,5r)-2-Benzyl-3-(benzyloxy)-1-(4-methoxy-benzyl)-5-heptylpyrrolidine
CID 129822844
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methoxyphenyl)-3,6-dihydrooxazine
CID 134839174

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine (CID 11784899) is (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine is COCO[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N(O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is YOTJHVRQBWYUGA-BIYDSLDMSA-N. The full InChI is InChI=1S/C28H33NO6/c1-31-20-35-28-26(23-13-15-24(32-2)16-14-23)29(30)25(19-33-17-21-9-5-3-6-10-21)27(28)34-18-22-11-7-4-8-12-22/h3-16,25-28,30H,17-20H2,1-2H3/t25-,26-,27-,28-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine?
(2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 479.57 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-1-hydroxy-3-(methoxymethoxy)-2-(4-methoxyphenyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 11784899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).