1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate

C19H23NO6 — CID 10546512

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)C(C)CC(=O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO6/c1-12-8-14(21)9-16-19(12,24)10-15(17(22)25-2)20(16)18(23)26-11-13-6-4-3-5-7-13/h3-7,12,15-16,24H,8-11H2,1-2H3/t12?,15-,16+,19+/m0/s1
InChIKeyFFSGBBWXESABAR-BYUWSDKMSA-N
MW361.39 g/mol
LogP1.67
Rot. Bonds3

About 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate (PubChem CID 10546512) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate
PubChem CID10546512
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)C(C)CC(=O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO6/c1-12-8-14(21)9-16-19(12,24)10-15(17(22)25-2)20(16)18(23)26-11-13-6-4-3-5-7-13/h3-7,12,15-16,24H,8-11H2,1-2H3/t12?,15-,16+,19+/m0/s1
InChIKeyFFSGBBWXESABAR-BYUWSDKMSA-N
XLogP1.67
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate (CID 10546512) is 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(O)C(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-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate?
The InChIKey is FFSGBBWXESABAR-BYUWSDKMSA-N. The full InChI is InChI=1S/C19H23NO6/c1-12-8-14(21)9-16-19(12,24)10-15(17(22)25-2)20(16)18(23)26-11-13-6-4-3-5-7-13/h3-7,12,15-16,24H,8-11H2,1-2H3/t12?,15-,16+,19+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate has a molecular weight of 361.39 g/mol, XLogP of 1.67, 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-4-methyl-6-oxo-2,3,4,5,7,7a-hexahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 10546512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).