6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate

C25H31NO9 — CID 5461367

IUPAC6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@@H]3CC(=O)O[C@@H]3[C@H](O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO9/c1-31-23(29)17-13-25(35-21-9-5-6-10-32-21)16-11-20(28)34-22(16)18(27)12-19(25)26(17)24(30)33-14-15-7-3-2-4-8-15/h2-4,7-8,16-19,21-22,27H,5-6,9-14H2,1H3/t16-,17+,18-,19-,21?,22+,25-/m1/s1
InChIKeyYERDWTLIUOQFNN-SZXARPOWSA-N
MW489.52 g/mol
LogP1.92
Rot. Bonds5

About 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate

6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (PubChem CID 5461367) has the molecular formula C25H31NO9 and a molecular weight of 489.52 g/mol. Its IUPAC name is 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
PubChem CID5461367
Molecular FormulaC25H31NO9
Molecular Weight489.52 g/mol
Exact Mass489.20
IUPAC Name6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@@H]3CC(=O)O[C@@H]3[C@H](O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO9/c1-31-23(29)17-13-25(35-21-9-5-6-10-32-21)16-11-20(28)34-22(16)18(27)12-19(25)26(17)24(30)33-14-15-7-3-2-4-8-15/h2-4,7-8,16-19,21-22,27H,5-6,9-14H2,1H3/t16-,17+,18-,19-,21?,22+,25-/m1/s1
InChIKeyYERDWTLIUOQFNN-SZXARPOWSA-N
XLogP1.92
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The IUPAC name of 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (CID 5461367) is 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The canonical SMILES for 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@@H]3CC(=O)O[C@@H]3[C@H](O)C[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The InChIKey is YERDWTLIUOQFNN-SZXARPOWSA-N. The full InChI is InChI=1S/C25H31NO9/c1-31-23(29)17-13-25(35-21-9-5-6-10-32-21)16-11-20(28)34-22(16)18(27)12-19(25)26(17)24(30)33-14-15-7-3-2-4-8-15/h2-4,7-8,16-19,21-22,27H,5-6,9-14H2,1H3/t16-,17+,18-,19-,21?,22+,25-/m1/s1.
What are the key properties of 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate has a molecular weight of 489.52 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-hydroxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is sourced from PubChem (CID 5461367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).