[(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate

C24H27NO7S — CID 139190027

IUPAC[(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
SMILESCO[C@]1(C(=O)c2ccccc2)NC(=O)[C@@](COC(C)=O)(OCSC)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H27NO7S/c1-17(26)31-15-23(32-16-33-3)21(30-14-18-10-6-4-7-11-18)24(29-2,25-22(23)28)20(27)19-12-8-5-9-13-19/h4-13,21H,14-16H2,1-3H3,(H,25,28)/t21-,23+,24+/m1/s1
InChIKeyVWXFYQNYCXRYNS-NHTMILBNSA-N
MW473.55 g/mol
LogP2.57
Rot. Bonds11

About [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate

[(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate (PubChem CID 139190027) has the molecular formula C24H27NO7S and a molecular weight of 473.55 g/mol. Its IUPAC name is [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
PubChem CID139190027
Molecular FormulaC24H27NO7S
Molecular Weight473.55 g/mol
Exact Mass473.15
IUPAC Name[(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
SMILESCO[C@]1(C(=O)c2ccccc2)NC(=O)[C@@](COC(C)=O)(OCSC)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H27NO7S/c1-17(26)31-15-23(32-16-33-3)21(30-14-18-10-6-4-7-11-18)24(29-2,25-22(23)28)20(27)19-12-8-5-9-13-19/h4-13,21H,14-16H2,1-3H3,(H,25,28)/t21-,23+,24+/m1/s1
InChIKeyVWXFYQNYCXRYNS-NHTMILBNSA-N
XLogP2.57
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate with MolForge

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Related Compounds

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
ethyl (Z)-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 44564973
methyl (E,4S,5S)-5-[(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]-4,5-dihydroxypent-2-enoate
CID 44565127
Benzyl 2-benzyl-3,4-dihydroxy-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 139214877
(3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one
CID 11516233
(2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one
CID 11540816
(3S,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde
CID 11553727
[(3R,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
CID 11662873
[(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
CID 11668768
(3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one
CID 11676363

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate (CID 139190027) is [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate is CO[C@]1(C(=O)c2ccccc2)NC(=O)[C@@](COC(C)=O)(OCSC)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate?
The InChIKey is VWXFYQNYCXRYNS-NHTMILBNSA-N. The full InChI is InChI=1S/C24H27NO7S/c1-17(26)31-15-23(32-16-33-3)21(30-14-18-10-6-4-7-11-18)24(29-2,25-22(23)28)20(27)19-12-8-5-9-13-19/h4-13,21H,14-16H2,1-3H3,(H,25,28)/t21-,23+,24+/m1/s1.
What are the key properties of [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate?
[(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate has a molecular weight of 473.55 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate is sourced from PubChem (CID 139190027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).