(3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one

C22H25NO6S — CID 11676363

IUPAC(3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@](CO)(OCSC)C1OCc1ccccc1
InChIInChI=1S/C22H25NO6S/c1-27-22(18(25)17-11-7-4-8-12-17)19(28-13-16-9-5-3-6-10-16)21(14-24,20(26)23-22)29-15-30-2/h3-12,19,24H,13-15H2,1-2H3,(H,23,26)/t19?,21-,22-/m1/s1
InChIKeyTYOWDJZBWGPIGD-CEAUUGKZSA-N
MW431.51 g/mol
LogP2.00
Rot. Bonds10

About (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one

(3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one (PubChem CID 11676363) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one
PubChem CID11676363
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@](CO)(OCSC)C1OCc1ccccc1
InChIInChI=1S/C22H25NO6S/c1-27-22(18(25)17-11-7-4-8-12-17)19(28-13-16-9-5-3-6-10-16)21(14-24,20(26)23-22)29-15-30-2/h3-12,19,24H,13-15H2,1-2H3,(H,23,26)/t19?,21-,22-/m1/s1
InChIKeyTYOWDJZBWGPIGD-CEAUUGKZSA-N
XLogP2.00
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pseurotin A
CID 9845622
Pseurotin
CID 16196972
Synerazol
CID 11165858
pseurotin F2
CID 11339056
8-benzoyl-2-[(E)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 5477694
8-benzoyl-2-[(Z)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 5825193
10-deoxypseurotin A
CID 44564636
14-Norpseurotin A
CID 24900163
Pseurotin G
CID 137655264
11-O-Methylpseurotin A
CID 23656807
Pseurotin E
CID 21603233
Pseurotin A2
CID 51002918

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one (CID 11676363) is (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one is CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@](CO)(OCSC)C1OCc1ccccc1.
What is the InChIKey of (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one?
The InChIKey is TYOWDJZBWGPIGD-CEAUUGKZSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-27-22(18(25)17-11-7-4-8-12-17)19(28-13-16-9-5-3-6-10-16)21(14-24,20(26)23-22)29-15-30-2/h3-12,19,24H,13-15H2,1-2H3,(H,23,26)/t19?,21-,22-/m1/s1.
What are the key properties of (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one?
(3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one has a molecular weight of 431.51 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 11676363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).