1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate

C18H21NO5 — CID 5461161

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C[C@@H](O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-23-17(21)16-9-13-7-8-14(20)10-15(13)19(16)18(22)24-11-12-5-3-2-4-6-12/h2-8,13-16,20H,9-11H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyVLUFYRHENDTKLA-JJXSEGSLSA-N
MW331.37 g/mol
LogP1.88
Rot. Bonds3

About 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate (PubChem CID 5461161) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate
PubChem CID5461161
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C[C@@H](O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-23-17(21)16-9-13-7-8-14(20)10-15(13)19(16)18(22)24-11-12-5-3-2-4-6-12/h2-8,13-16,20H,9-11H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyVLUFYRHENDTKLA-JJXSEGSLSA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate (CID 5461161) is 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H]2C=C[C@@H](O)C[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate?
The InChIKey is VLUFYRHENDTKLA-JJXSEGSLSA-N. The full InChI is InChI=1S/C18H21NO5/c1-23-17(21)16-9-13-7-8-14(20)10-15(13)19(16)18(22)24-11-12-5-3-2-4-6-12/h2-8,13-16,20H,9-11H2,1H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 5461161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).