[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol

C34H37NO4 — CID 11092599

IUPAC[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
SMILESOC[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C34H37NO4/c36-22-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(26-37-23-28-15-7-2-8-16-28)35(31)21-27-13-5-1-6-14-27/h1-20,31-34,36H,21-26H2/t31-,32-,33-,34+/m0/s1
InChIKeyXINQELFVOYWANL-GZXHTMMISA-N
MW523.67 g/mol
LogP5.62
Rot. Bonds13

About [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol

[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol (PubChem CID 11092599) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
PubChem CID11092599
Molecular FormulaC34H37NO4
Molecular Weight523.67 g/mol
Exact Mass523.27
IUPAC Name[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
SMILESOC[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C34H37NO4/c36-22-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(26-37-23-28-15-7-2-8-16-28)35(31)21-27-13-5-1-6-14-27/h1-20,31-34,36H,21-26H2/t31-,32-,33-,34+/m0/s1
InChIKeyXINQELFVOYWANL-GZXHTMMISA-N
XLogP5.62
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

(2S,3S,4R,5R,6S)-1-benzyl-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
CID 101249026
4-[(2R,3S,4R,5R,6R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]butanal
CID 101412904
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol (CID 11092599) is [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol is OC[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The InChIKey is XINQELFVOYWANL-GZXHTMMISA-N. The full InChI is InChI=1S/C34H37NO4/c36-22-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(26-37-23-28-15-7-2-8-16-28)35(31)21-27-13-5-1-6-14-27/h1-20,31-34,36H,21-26H2/t31-,32-,33-,34+/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol has a molecular weight of 523.67 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 11092599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).