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

C20H23NO7 — CID 5461390

IUPAC6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-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(O)[C@@H]3CC(=O)O[C@@H]3CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO7/c1-26-18(23)14-10-20(25)13-9-17(22)28-15(13)7-8-16(20)21(14)19(24)27-11-12-5-3-2-4-6-12/h2-6,13-16,25H,7-11H2,1H3/t13-,14+,15-,16-,20-/m1/s1
InChIKeyKTUPKRGJWXLCJF-YTMVRGIBSA-N
MW389.40 g/mol
LogP1.40
Rot. Bonds3

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

6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (PubChem CID 5461390) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-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 (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
PubChem CID5461390
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-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(O)[C@@H]3CC(=O)O[C@@H]3CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO7/c1-26-18(23)14-10-20(25)13-9-17(22)28-15(13)7-8-16(20)21(14)19(24)27-11-12-5-3-2-4-6-12/h2-6,13-16,25H,7-11H2,1H3/t13-,14+,15-,16-,20-/m1/s1
InChIKeyKTUPKRGJWXLCJF-YTMVRGIBSA-N
XLogP1.40
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-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 (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-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 (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (CID 5461390) is 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-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 (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-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 (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-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(O)[C@@H]3CC(=O)O[C@@H]3CC[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The InChIKey is KTUPKRGJWXLCJF-YTMVRGIBSA-N. The full InChI is InChI=1S/C20H23NO7/c1-26-18(23)14-10-20(25)13-9-17(22)28-15(13)7-8-16(20)21(14)19(24)27-11-12-5-3-2-4-6-12/h2-6,13-16,25H,7-11H2,1H3/t13-,14+,15-,16-,20-/m1/s1.
What are the key properties of 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate has a molecular weight of 389.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is sourced from PubChem (CID 5461390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).