(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide

C27H27NO8 — CID 86627121

About (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide

(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide (PubChem CID 86627121) has the molecular formula C27H27NO8 and a molecular weight of 493.51 g/mol. Its IUPAC name is (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide.

Molecular Properties

• Compound Name: (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
• PubChem CID: 86627121
• Molecular Formula: C27H27NO8
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.17
• IUPAC Name: (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
• SMILES: COc1ccc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c(C)c1C
• InChI: InChI=1S/C27H27NO8/c1-12-13(2)18(34-5)8-7-15(12)11-28-26(33)22-19(35-6)9-17(31)23-24(22)36-20-10-16(30)21(14(3)29)25(32)27(20,23)4/h7-10,30-31H,11H2,1-6H3,(H,28,33)/t27-/m1/s1
• InChIKey: ONWSKBOXZKGDCK-HHHXNRCGSA-N
• XLogP: 3.47
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide?

The IUPAC name of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide (CID 86627121) is (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide.

What is the SMILES notation for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide?

The canonical SMILES for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide is COc1ccc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c(C)c1C.

What is the InChIKey of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide?

The InChIKey is ONWSKBOXZKGDCK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27NO8/c1-12-13(2)18(34-5)8-7-15(12)11-28-26(33)22-19(35-6)9-17(31)23-24(22)36-20-10-16(30)21(14(3)29)25(32)27(20,23)4/h7-10,30-31H,11H2,1-6H3,(H,28,33)/t27-/m1/s1.

What are the key properties of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide?

(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide is sourced from PubChem (CID 86627121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).