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

C25H36N2O7Si — CID 10553554

IUPAC3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O[Si](C)(C)C)[C@H](CC(=O)N(C)C)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O7Si/c1-26(2)21(28)12-17-22-19(33-22)13-20-25(17,34-35(4,5)6)14-18(23(29)31-3)27(20)24(30)32-15-16-10-8-7-9-11-16/h7-11,17-20,22H,12-15H2,1-6H3/t17-,18+,19-,20-,22+,25-/m1/s1
InChIKeyZIZWAQYTVIQBOR-YRHLWPKQSA-N
MW504.66 g/mol
LogP2.80
Rot. Bonds7

About 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-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)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate (PubChem CID 10553554) has the molecular formula C25H36N2O7Si and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-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)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
PubChem CID10553554
Molecular FormulaC25H36N2O7Si
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O[Si](C)(C)C)[C@H](CC(=O)N(C)C)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O7Si/c1-26(2)21(28)12-17-22-19(33-22)13-20-25(17,34-35(4,5)6)14-18(23(29)31-3)27(20)24(30)32-15-16-10-8-7-9-11-16/h7-11,17-20,22H,12-15H2,1-6H3/t17-,18+,19-,20-,22+,25-/m1/s1
InChIKeyZIZWAQYTVIQBOR-YRHLWPKQSA-N
XLogP2.80
TPSA97.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-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)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate (CID 10553554) is 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-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)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-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)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-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[Si](C)(C)C)[C@H](CC(=O)N(C)C)[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)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
The InChIKey is ZIZWAQYTVIQBOR-YRHLWPKQSA-N. The full InChI is InChI=1S/C25H36N2O7Si/c1-26(2)21(28)12-17-22-19(33-22)13-20-25(17,34-35(4,5)6)14-18(23(29)31-3)27(20)24(30)32-15-16-10-8-7-9-11-16/h7-11,17-20,22H,12-15H2,1-6H3/t17-,18+,19-,20-,22+,25-/m1/s1.
What are the key properties of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-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)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate has a molecular weight of 504.66 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 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)-6-[2-(dimethylamino)-2-oxoethyl]-5a-trimethylsilyloxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate is sourced from PubChem (CID 10553554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).