(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

C30H30N4O8 — CID 125122075

About (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 125122075) has the molecular formula C30H30N4O8 and a molecular weight of 574.59 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
• PubChem CID: 125122075
• Molecular Formula: C30H30N4O8
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.21
• IUPAC Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
• SMILES: COCc1nc([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)c2ccc(OC)cc2)n[nH]1
• InChI: InChI=1S/C30H30N4O8/c1-13-25(37)22(15(3)35)27-23(26(13)38)30(4)19(42-27)11-18(36)21(28(30)39)14(2)31-24(16-7-9-17(41-6)10-8-16)29-32-20(12-40-5)33-34-29/h7-11,24,31,37-38H,12H2,1-6H3,(H,32,33,34)/b21-14+/t24-,30-/m0/s1
• InChIKey: CRLHPHNFFFRTHA-ANAIWDQCSA-N
• XLogP: 3.22
• TPSA: 172.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (CID 125122075) is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is COCc1nc([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)c2ccc(OC)cc2)n[nH]1.

What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

The InChIKey is CRLHPHNFFFRTHA-ANAIWDQCSA-N. The full InChI is InChI=1S/C30H30N4O8/c1-13-25(37)22(15(3)35)27-23(26(13)38)30(4)19(42-27)11-18(36)21(28(30)39)14(2)31-24(16-7-9-17(41-6)10-8-16)29-32-20(12-40-5)33-34-29/h7-11,24,31,37-38H,12H2,1-6H3,(H,32,33,34)/b21-14+/t24-,30-/m0/s1.

What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 574.59 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 125122075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).