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

C41H43NO8Se — CID 11170176

IUPAC6-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
SMILESCOc1ccc(CN2C(=O)[C@@H]3CC(OCc4ccccc4)O[C@]3(C[Se]c3ccccc3)[C@]2(C(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H43NO8Se/c1-39(2,3)50-38(45)41(37(44)48-27-31-16-10-6-11-17-31)40(28-51-33-18-12-7-13-19-33)34(24-35(49-40)47-26-30-14-8-5-9-15-30)36(43)42(41)25-29-20-22-32(46-4)23-21-29/h5-23,34-35H,24-28H2,1-4H3/t34-,35?,40-,41-/m0/s1
InChIKeyGZDIOYVSYGHNSE-ZZHLCCNGSA-N
MW756.75 g/mol
LogP5.63
Rot. Bonds13

About 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

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 (PubChem CID 11170176) has the molecular formula C41H43NO8Se and a molecular weight of 756.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID11170176
Molecular FormulaC41H43NO8Se
Molecular Weight756.75 g/mol
Exact Mass757.22
IUPAC Name6-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
SMILESCOc1ccc(CN2C(=O)[C@@H]3CC(OCc4ccccc4)O[C@]3(C[Se]c3ccccc3)[C@]2(C(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H43NO8Se/c1-39(2,3)50-38(45)41(37(44)48-27-31-16-10-6-11-17-31)40(28-51-33-18-12-7-13-19-33)34(24-35(49-40)47-26-30-14-8-5-9-15-30)36(43)42(41)25-29-20-22-32(46-4)23-21-29/h5-23,34-35H,24-28H2,1-4H3/t34-,35?,40-,41-/m0/s1
InChIKeyGZDIOYVSYGHNSE-ZZHLCCNGSA-N
XLogP5.63
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.75
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773490
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773541
methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 25033976
methyl (3aR,6S,6aS)-6-formyl-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 25033978
dimethyl (2R,3aR,6aS)-5-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate
CID 25053792
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
tert-butyl (3R,3aR,6aS)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3-prop-2-enyl-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
CID 102360722
[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 135072831
[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 135072832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C(=O)[C@@H]3CC(OCc4ccccc4)O[C@]3(C[Se]c3ccccc3)[C@]2(C(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is GZDIOYVSYGHNSE-ZZHLCCNGSA-N. The full InChI is InChI=1S/C41H43NO8Se/c1-39(2,3)50-38(45)41(37(44)48-27-31-16-10-6-11-17-31)40(28-51-33-18-12-7-13-19-33)34(24-35(49-40)47-26-30-14-8-5-9-15-30)36(43)42(41)25-29-20-22-32(46-4)23-21-29/h5-23,34-35H,24-28H2,1-4H3/t34-,35?,40-,41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 756.75 g/mol, XLogP of 5.63, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11170176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).