methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate

C25H27NO7 — CID 25053793

IUPACmethyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
SMILESCOC(=O)[C@]1(C=O)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C
InChIInChI=1S/C25H27NO7/c1-24-20(13-21(33-24)32-15-18-7-5-4-6-8-18)22(28)26(25(24,16-27)23(29)31-3)14-17-9-11-19(30-2)12-10-17/h4-12,16,20-21H,13-15H2,1-3H3/t20-,21+,24-,25-/m0/s1
InChIKeyJGFNJADYQMBDDL-JQOLTRQRSA-N
MW453.49 g/mol
LogP2.49
Rot. Bonds8

About methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate

methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate (PubChem CID 25053793) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
PubChem CID25053793
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Namemethyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
SMILESCOC(=O)[C@]1(C=O)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C
InChIInChI=1S/C25H27NO7/c1-24-20(13-21(33-24)32-15-18-7-5-4-6-8-18)22(28)26(25(24,16-27)23(29)31-3)14-17-9-11-19(30-2)12-10-17/h4-12,16,20-21H,13-15H2,1-3H3/t20-,21+,24-,25-/m0/s1
InChIKeyJGFNJADYQMBDDL-JQOLTRQRSA-N
XLogP2.49
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 648660
2-Methylpropyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5141879
(3aS,6R,7aR)-propyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389853
(3aS,6R,7aR)-ethyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389700
(3aS,6R,7aR)-butyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389831
(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone
CID 23757311
6-O-benzyl 6-O'-tert-butyl (3aR,6S,6aS)-5-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate
CID 11170176
tert-butyl (3R,3aR,6aS)-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
CID 11188920
methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 11259408
2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
CID 11375322
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 46703274
2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
CID 58773481

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate?
The IUPAC name of methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate (CID 25053793) is methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate.
What is the SMILES notation for methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate?
The canonical SMILES for methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate is COC(=O)[C@]1(C=O)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C.
What is the InChIKey of methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate?
The InChIKey is JGFNJADYQMBDDL-JQOLTRQRSA-N. The full InChI is InChI=1S/C25H27NO7/c1-24-20(13-21(33-24)32-15-18-7-5-4-6-8-18)22(28)26(25(24,16-27)23(29)31-3)14-17-9-11-19(30-2)12-10-17/h4-12,16,20-21H,13-15H2,1-3H3/t20-,21+,24-,25-/m0/s1.
What are the key properties of methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate?
methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate has a molecular weight of 453.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 25053793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).