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

C20H21NO6 — CID 11516233

IUPAC(3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@@](O)(CO)C1OCc1ccccc1
InChIInChI=1S/C20H21NO6/c1-26-20(16(23)15-10-6-3-7-11-15)17(19(25,13-22)18(24)21-20)27-12-14-8-4-2-5-9-14/h2-11,17,22,25H,12-13H2,1H3,(H,21,24)/t17?,19-,20-/m1/s1
InChIKeyXZVACCDJGYNDQI-IPNZSQQUSA-N
MW371.39 g/mol
LogP0.65
Rot. Bonds7

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

(3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one (PubChem CID 11516233) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one
PubChem CID11516233
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@@](O)(CO)C1OCc1ccccc1
InChIInChI=1S/C20H21NO6/c1-26-20(16(23)15-10-6-3-7-11-15)17(19(25,13-22)18(24)21-20)27-12-14-8-4-2-5-9-14/h2-11,17,22,25H,12-13H2,1H3,(H,21,24)/t17?,19-,20-/m1/s1
InChIKeyXZVACCDJGYNDQI-IPNZSQQUSA-N
XLogP0.65
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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
(5S,8S,9R)-8-benzoyl-2-(butylaminomethyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 44565026
14-Norpseurotin A
CID 24900163
Pseurotin G
CID 137655264
11-O-Methylpseurotin A
CID 23656807
Pseurotin E
CID 21603233

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one (CID 11516233) is (3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one is CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@@](O)(CO)C1OCc1ccccc1.
What is the InChIKey of (3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one?
The InChIKey is XZVACCDJGYNDQI-IPNZSQQUSA-N. The full InChI is InChI=1S/C20H21NO6/c1-26-20(16(23)15-10-6-3-7-11-15)17(19(25,13-22)18(24)21-20)27-12-14-8-4-2-5-9-14/h2-11,17,22,25H,12-13H2,1H3,(H,21,24)/t17?,19-,20-/m1/s1.
What are the key properties of (3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one?
(3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one has a molecular weight of 371.39 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 11516233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).