5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate

C28H25NO6 — CID 138978766

IUPAC5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]2OC(=O)C[C@]21c1ccccc1
InChIInChI=1S/C28H25NO6/c1-33-26(31)24-28(21-15-9-4-10-16-21)17-22(30)35-25(28)23(20-13-7-3-8-14-20)29(24)27(32)34-18-19-11-5-2-6-12-19/h2-16,23-25H,17-18H2,1H3/t23-,24+,25+,28+/m0/s1
InChIKeyOHMSYUNYAFPBEP-XVOBZGQLSA-N
MW471.51 g/mol
LogP4.18
Rot. Bonds5

About 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate

5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate (PubChem CID 138978766) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate
PubChem CID138978766
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]2OC(=O)C[C@]21c1ccccc1
InChIInChI=1S/C28H25NO6/c1-33-26(31)24-28(21-15-9-4-10-16-21)17-22(30)35-25(28)23(20-13-7-3-8-14-20)29(24)27(32)34-18-19-11-5-2-6-12-19/h2-16,23-25H,17-18H2,1H3/t23-,24+,25+,28+/m0/s1
InChIKeyOHMSYUNYAFPBEP-XVOBZGQLSA-N
XLogP4.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate with MolForge

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Related Compounds

benzyl (7S,8R)-1-methyl-5-oxo-7,8-diphenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 370754
ethyl (1S,2S,4R,7R)-3,3-bis(4-iodophenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470412
ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470413
methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate
CID 135019659
3-O-benzyl 2-O-methyl (1R,2S,4R,5S)-6-oxo-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 138978763
3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 138978981
benzyl (3S,6R,8R)-5-oxo-1,8-diphenyl-4-oxa-7-azatricyclo[4.3.0.03,9]nonane-7-carboxylate
CID 138978982
Benzyl 1-methyl-5-oxo-7,8-diphenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 495109
trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 15352799
(2R*,3S*,4S*,5S*)-1-benzyloxycarbonyl-4-benzyloxymethyl-5-hydroxymethyl-3-methoxycarbonyl-2-phenylpyrrolidine
CID 15454934
1-O-benzyl 3-O-methyl 5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 53963552
[(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate
CID 58773523

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate (CID 138978766) is 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate is COC(=O)[C@H]1N(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]2OC(=O)C[C@]21c1ccccc1.
What is the InChIKey of 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate?
The InChIKey is OHMSYUNYAFPBEP-XVOBZGQLSA-N. The full InChI is InChI=1S/C28H25NO6/c1-33-26(31)24-28(21-15-9-4-10-16-21)17-22(30)35-25(28)23(20-13-7-3-8-14-20)29(24)27(32)34-18-19-11-5-2-6-12-19/h2-16,23-25H,17-18H2,1H3/t23-,24+,25+,28+/m0/s1.
What are the key properties of 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate?
5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate has a molecular weight of 471.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 4-O-methyl (3aR,4S,6S,6aS)-2-oxo-3a,6-diphenyl-3,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-4,5-dicarboxylate is sourced from PubChem (CID 138978766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).