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

C27H36N2O8 — CID 5461366

IUPAC3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-(oxan-2-yloxy)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@H](CC(=O)N(C)C)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O8/c1-28(2)22(30)13-18-24-20(36-24)14-21-27(18,37-23-11-7-8-12-34-23)15-19(25(31)33-3)29(21)26(32)35-16-17-9-5-4-6-10-17/h4-6,9-10,18-21,23-24H,7-8,11-16H2,1-3H3/t18-,19+,20-,21-,23?,24+,27-/m1/s1
InChIKeyZIWLQQVPUBZSLR-DDAVYCLVSA-N
MW516.59 g/mol
LogP2.49
Rot. Bonds7

About 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-(oxan-2-yloxy)-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-(oxan-2-yloxy)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate (PubChem CID 5461366) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-(oxan-2-yloxy)-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-(oxan-2-yloxy)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
PubChem CID5461366
Molecular FormulaC27H36N2O8
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Name3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-(oxan-2-yloxy)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@H](CC(=O)N(C)C)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O8/c1-28(2)22(30)13-18-24-20(36-24)14-21-27(18,37-23-11-7-8-12-34-23)15-19(25(31)33-3)29(21)26(32)35-16-17-9-5-4-6-10-17/h4-6,9-10,18-21,23-24H,7-8,11-16H2,1-3H3/t18-,19+,20-,21-,23?,24+,27-/m1/s1
InChIKeyZIWLQQVPUBZSLR-DDAVYCLVSA-N
XLogP2.49
TPSA107.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-6-[2-(dimethylamino)-2-oxoethyl]-5a-(oxan-2-yloxy)-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-(oxan-2-yloxy)-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-(oxan-2-yloxy)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate (CID 5461366) is 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-(dimethylamino)-2-oxoethyl]-5a-(oxan-2-yloxy)-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-(oxan-2-yloxy)-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-(oxan-2-yloxy)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[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-(oxan-2-yloxy)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
The InChIKey is ZIWLQQVPUBZSLR-DDAVYCLVSA-N. The full InChI is InChI=1S/C27H36N2O8/c1-28(2)22(30)13-18-24-20(36-24)14-21-27(18,37-23-11-7-8-12-34-23)15-19(25(31)33-3)29(21)26(32)35-16-17-9-5-4-6-10-17/h4-6,9-10,18-21,23-24H,7-8,11-16H2,1-3H3/t18-,19+,20-,21-,23?,24+,27-/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-(oxan-2-yloxy)-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-(oxan-2-yloxy)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate has a molecular weight of 516.59 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-(oxan-2-yloxy)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate is sourced from PubChem (CID 5461366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).