(3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde

C22H23NO6S — CID 11553727

IUPAC(3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@](C=O)(OCSC)C1OCc1ccccc1
InChIInChI=1S/C22H23NO6S/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/h3-12,14,19H,13,15H2,1-2H3,(H,23,26)/t19?,21-,22-/m1/s1
InChIKeyZJZGYMUPZHYMAD-CEAUUGKZSA-N
MW429.49 g/mol
LogP2.20
Rot. Bonds10

About (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde

(3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde (PubChem CID 11553727) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde
PubChem CID11553727
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name(3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@](C=O)(OCSC)C1OCc1ccccc1
InChIInChI=1S/C22H23NO6S/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/h3-12,14,19H,13,15H2,1-2H3,(H,23,26)/t19?,21-,22-/m1/s1
InChIKeyZJZGYMUPZHYMAD-CEAUUGKZSA-N
XLogP2.20
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Synerazol
CID 11165858
10-deoxypseurotin A
CID 44564636
Pseurotin G
CID 137655264
11-O-Methylpseurotin A
CID 23656807
8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 6438524
(5S,8S,9R)-8-benzoyl-2-[(2R,3S)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 11246954
(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-ene-2-carbaldehyde
CID 44564872
(5S,8S,9R)-8-benzoyl-9-hydroxy-2-(hydroxymethyl)-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 44564873
triacetylpseurotin A
CID 44564874
ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enoate
CID 44564920
ethyl (E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-2-methylprop-2-enoate
CID 44564969
(E)-3-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]prop-2-enal
CID 44564970

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde?
The IUPAC name of (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde (CID 11553727) is (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde is CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@](C=O)(OCSC)C1OCc1ccccc1.
What is the InChIKey of (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde?
The InChIKey is ZJZGYMUPZHYMAD-CEAUUGKZSA-N. The full InChI is InChI=1S/C22H23NO6S/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/h3-12,14,19H,13,15H2,1-2H3,(H,23,26)/t19?,21-,22-/m1/s1.
What are the key properties of (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde?
(3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde has a molecular weight of 429.49 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde is sourced from PubChem (CID 11553727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).