3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate

C20H25NO7 — CID 5461368

IUPAC3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](CCO)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO7/c1-26-18(23)14-10-20(25)13(7-8-22)17-15(28-17)9-16(20)21(14)19(24)27-11-12-5-3-2-4-6-12/h2-6,13-17,22,25H,7-11H2,1H3/t13-,14+,15-,16-,17+,20-/m1/s1
InChIKeyYNFBFHVBBSALAH-FPEUBTHASA-N
MW391.42 g/mol
LogP0.84
Rot. Bonds5

About 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate

3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate (PubChem CID 5461368) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
PubChem CID5461368
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](CCO)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO7/c1-26-18(23)14-10-20(25)13(7-8-22)17-15(28-17)9-16(20)21(14)19(24)27-11-12-5-3-2-4-6-12/h2-6,13-17,22,25H,7-11H2,1H3/t13-,14+,15-,16-,17+,20-/m1/s1
InChIKeyYNFBFHVBBSALAH-FPEUBTHASA-N
XLogP0.84
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate (CID 5461368) is 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(O)[C@H](CCO)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
The InChIKey is YNFBFHVBBSALAH-FPEUBTHASA-N. The full InChI is InChI=1S/C20H25NO7/c1-26-18(23)14-10-20(25)13(7-8-22)17-15(28-17)9-16(20)21(14)19(24)27-11-12-5-3-2-4-6-12/h2-6,13-17,22,25H,7-11H2,1H3/t13-,14+,15-,16-,17+,20-/m1/s1.
What are the key properties of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate has a molecular weight of 391.42 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate is sourced from PubChem (CID 5461368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).