(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

C31H39NO6 — CID 46188977

IUPAC(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESCOC(CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1O)OC
InChIInChI=1S/C31H39NO6/c1-34-29(35-2)19-18-27-30(37-21-25-14-8-4-9-15-25)31(38-22-26-16-10-5-11-17-26)28(32(27)33)23-36-20-24-12-6-3-7-13-24/h3-17,27-31,33H,18-23H2,1-2H3/t27-,28-,30-,31-/m0/s1
InChIKeyYAZLTIHPTDGERN-QMMMHVTISA-N
MW521.65 g/mol
LogP5.22
Rot. Bonds15

About (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 46188977) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID46188977
Molecular FormulaC31H39NO6
Molecular Weight521.65 g/mol
Exact Mass521.28
IUPAC Name(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESCOC(CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1O)OC
InChIInChI=1S/C31H39NO6/c1-34-29(35-2)19-18-27-30(37-21-25-14-8-4-9-15-25)31(38-22-26-16-10-5-11-17-26)28(32(27)33)23-36-20-24-12-6-3-7-13-24/h3-17,27-31,33H,18-23H2,1-2H3/t27-,28-,30-,31-/m0/s1
InChIKeyYAZLTIHPTDGERN-QMMMHVTISA-N
XLogP5.22
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (CID 46188977) is (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is COC(CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1O)OC.
What is the InChIKey of (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is YAZLTIHPTDGERN-QMMMHVTISA-N. The full InChI is InChI=1S/C31H39NO6/c1-34-29(35-2)19-18-27-30(37-21-25-14-8-4-9-15-25)31(38-22-26-16-10-5-11-17-26)28(32(27)33)23-36-20-24-12-6-3-7-13-24/h3-17,27-31,33H,18-23H2,1-2H3/t27-,28-,30-,31-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 521.65 g/mol, XLogP of 5.22, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 46188977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).