methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate

C33H40N2O6 — CID 122180303

IUPACmethyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)[C@@]12C(=O)N[C@@H](Cc3c[nH]c4ccccc34)[C@@H]1[C@H](C)[C@@]1(C)O[C@H]1[C@@H]2/C=C/CC(C)/C=C(\C)C=O
InChIInChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-24-30-32(4,41-30)21(3)29-26(16-22-17-34-25-12-7-6-10-23(22)25)35-31(39)33(24,29)27(37)13-14-28(38)40-5/h6-8,10-12,15,17-19,21,24,26,29-30,34H,9,13-14,16H2,1-5H3,(H,35,39)/b11-8+,20-15+/t19?,21-,24-,26-,29-,30-,32+,33+/m0/s1
InChIKeyPUUJOTFFKOBIPX-UXPGUYARSA-N
MW560.69 g/mol
LogP4.48
Rot. Bonds11

About methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate

methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate (PubChem CID 122180303) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate
PubChem CID122180303
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC Namemethyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)[C@@]12C(=O)N[C@@H](Cc3c[nH]c4ccccc34)[C@@H]1[C@H](C)[C@@]1(C)O[C@H]1[C@@H]2/C=C/CC(C)/C=C(\C)C=O
InChIInChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-24-30-32(4,41-30)21(3)29-26(16-22-17-34-25-12-7-6-10-23(22)25)35-31(39)33(24,29)27(37)13-14-28(38)40-5/h6-8,10-12,15,17-19,21,24,26,29-30,34H,9,13-14,16H2,1-5H3,(H,35,39)/b11-8+,20-15+/t19?,21-,24-,26-,29-,30-,32+,33+/m0/s1
InChIKeyPUUJOTFFKOBIPX-UXPGUYARSA-N
XLogP4.48
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate (CID 122180303) is methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate is COC(=O)CCC(=O)[C@@]12C(=O)N[C@@H](Cc3c[nH]c4ccccc34)[C@@H]1[C@H](C)[C@@]1(C)O[C@H]1[C@@H]2/C=C/CC(C)/C=C(\C)C=O.
What is the InChIKey of methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate?
The InChIKey is PUUJOTFFKOBIPX-UXPGUYARSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-24-30-32(4,41-30)21(3)29-26(16-22-17-34-25-12-7-6-10-23(22)25)35-31(39)33(24,29)27(37)13-14-28(38)40-5/h6-8,10-12,15,17-19,21,24,26,29-30,34H,9,13-14,16H2,1-5H3,(H,35,39)/b11-8+,20-15+/t19?,21-,24-,26-,29-,30-,32+,33+/m0/s1.
What are the key properties of methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate?
methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate has a molecular weight of 560.69 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate is sourced from PubChem (CID 122180303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).