2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C28H26N2O9 — CID 110208205

About 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 110208205) has the molecular formula C28H26N2O9 and a molecular weight of 534.52 g/mol. Its IUPAC name is 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• PubChem CID: 110208205
• Molecular Formula: C28H26N2O9
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NCc3ccc4c(c3)OCO4)C(=O)[C@@]12C
• InChI: InChI=1S/C28H26N2O9/c1-12-24(34)22(14(3)31)26-23(25(12)35)28(4)19(39-26)8-16(32)21(27(28)36)13(2)29-10-20(33)30-9-15-5-6-17-18(7-15)38-11-37-17/h5-8,29,34-35H,9-11H2,1-4H3,(H,30,33)/b21-13+/t28-/m0/s1
• InChIKey: RKOAFELVESRKPR-PPOGSYTESA-N
• XLogP: 2.20
• TPSA: 160.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The IUPAC name of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 110208205) is 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

What is the SMILES notation for 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The canonical SMILES for 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NCc3ccc4c(c3)OCO4)C(=O)[C@@]12C.

What is the InChIKey of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The InChIKey is RKOAFELVESRKPR-PPOGSYTESA-N. The full InChI is InChI=1S/C28H26N2O9/c1-12-24(34)22(14(3)31)26-23(25(12)35)28(4)19(39-26)8-16(32)21(27(28)36)13(2)29-10-20(33)30-9-15-5-6-17-18(7-15)38-11-37-17/h5-8,29,34-35H,9-11H2,1-4H3,(H,30,33)/b21-13+/t28-/m0/s1.

What are the key properties of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 534.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 110208205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).