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

C18H19NO6 — CID 5461175

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)C=CC(=O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO6/c1-24-16(21)14-10-18(23)8-7-13(20)9-15(18)19(14)17(22)25-11-12-5-3-2-4-6-12/h2-8,14-15,23H,9-11H2,1H3/t14-,15+,18-/m0/s1
InChIKeySKESKQVLOSKZLG-DAYGRLMNSA-N
MW345.35 g/mol
LogP1.20
Rot. Bonds3

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

1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate (PubChem CID 5461175) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
PubChem CID5461175
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)C=CC(=O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO6/c1-24-16(21)14-10-18(23)8-7-13(20)9-15(18)19(14)17(22)25-11-12-5-3-2-4-6-12/h2-8,14-15,23H,9-11H2,1H3/t14-,15+,18-/m0/s1
InChIKeySKESKQVLOSKZLG-DAYGRLMNSA-N
XLogP1.20
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate (CID 5461175) is 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(O)C=CC(=O)C[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate?
The InChIKey is SKESKQVLOSKZLG-DAYGRLMNSA-N. The full InChI is InChI=1S/C18H19NO6/c1-24-16(21)14-10-18(23)8-7-13(20)9-15(18)19(14)17(22)25-11-12-5-3-2-4-6-12/h2-8,14-15,23H,9-11H2,1H3/t14-,15+,18-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate has a molecular weight of 345.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 5461175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).