(2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C30H33NO8 — CID 125122098

About (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 125122098) has the molecular formula C30H33NO8 and a molecular weight of 535.59 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
• PubChem CID: 125122098
• Molecular Formula: C30H33NO8
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.22
• IUPAC Name: (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
• SMILES: COc1ccc([C@@H](N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)C(C)C)cc1OC
• InChI: InChI=1S/C30H33NO8/c1-13(2)25(17-9-10-19(37-7)20(11-17)38-8)31-15(4)22-18(33)12-21-30(6,29(22)36)24-27(35)14(3)26(34)23(16(5)32)28(24)39-21/h9-13,25,31,34-35H,1-8H3/b22-15+/t25-,30-/m0/s1
• InChIKey: DHCNRKGBDYGVMF-KAGFHXPLSA-N
• XLogP: 4.57
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

The IUPAC name of (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 125122098) is (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

What is the SMILES notation for (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

The canonical SMILES for (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is COc1ccc([C@@H](N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)C(C)C)cc1OC.

What is the InChIKey of (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

The InChIKey is DHCNRKGBDYGVMF-KAGFHXPLSA-N. The full InChI is InChI=1S/C30H33NO8/c1-13(2)25(17-9-10-19(37-7)20(11-17)38-8)31-15(4)22-18(33)12-21-30(6,29(22)36)24-27(35)14(3)26(34)23(16(5)32)28(24)39-21/h9-13,25,31,34-35H,1-8H3/b22-15+/t25-,30-/m0/s1.

What are the key properties of (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

(2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 535.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,9bR)-6-acetyl-2-[1-[[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 125122098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).