(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium

C26H28NO4+ — CID 135014117

IUPAC(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILESO[N+]1=C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H28NO4/c28-27-16-25(30-18-22-12-6-2-7-13-22)26(31-19-23-14-8-3-9-15-23)24(27)20-29-17-21-10-4-1-5-11-21/h1-16,24-26,28H,17-20H2/q+1/t24-,25-,26+/m0/s1
InChIKeyRRFVGHBKBVYCSK-KKUQBAQOSA-N
MW418.51 g/mol
LogP4.23
Rot. Bonds10

About (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium

(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 135014117) has the molecular formula C26H28NO4+ and a molecular weight of 418.51 g/mol. Its IUPAC name is (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID135014117
Molecular FormulaC26H28NO4+
Molecular Weight418.51 g/mol
Exact Mass418.20
IUPAC Name(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILESO[N+]1=C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H28NO4/c28-27-16-25(30-18-22-12-6-2-7-13-22)26(31-19-23-14-8-3-9-15-23)24(27)20-29-17-21-10-4-1-5-11-21/h1-16,24-26,28H,17-20H2/q+1/t24-,25-,26+/m0/s1
InChIKeyRRFVGHBKBVYCSK-KKUQBAQOSA-N
XLogP4.23
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2r,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11350584
(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 11208717
(2s,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 46188976
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
CID 69407146
(2r,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 90180939
(3R,4R)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 135019297
(2R,3S,4R)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 139258429
(2S)-N-[(1S)-1-phenylethyl]-2,3-bis(phenylmethoxy)propan-1-imine
CID 10861667
(2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 10938638
(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 11462881
(2s,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11618571
(2R,3R,4R,5E)-5-hydroxyimino-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 11750908

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium (CID 135014117) is (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium is O[N+]1=C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is RRFVGHBKBVYCSK-KKUQBAQOSA-N. The full InChI is InChI=1S/C26H28NO4/c28-27-16-25(30-18-22-12-6-2-7-13-22)26(31-19-23-14-8-3-9-15-23)24(27)20-29-17-21-10-4-1-5-11-21/h1-16,24-26,28H,17-20H2/q+1/t24-,25-,26+/m0/s1.
What are the key properties of (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 418.51 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 135014117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).