(9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide

C27H27NO8 — CID 91375577

About (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide

(9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (PubChem CID 91375577) has the molecular formula C27H27NO8 and a molecular weight of 493.51 g/mol. Its IUPAC name is (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.

Molecular Properties

• Compound Name: (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
• PubChem CID: 91375577
• Molecular Formula: C27H27NO8
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.17
• IUPAC Name: (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
• SMILES: COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(O)c(C)c1C)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
• InChI: InChI=1S/C27H27NO8/c1-11-7-16(30)13(3)12(2)15(11)10-28-26(34)22-19(35-6)8-18(32)23-24(22)36-20-9-17(31)21(14(4)29)25(33)27(20,23)5/h7-9,21,30,32H,10H2,1-6H3,(H,28,34)/t21?,27-/m1/s1
• InChIKey: VYWSJDRQDDBBNX-IAIRZMIISA-N
• XLogP: 2.85
• TPSA: 139.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?

The IUPAC name of (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (CID 91375577) is (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.

What is the SMILES notation for (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?

The canonical SMILES for (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(O)c(C)c1C)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C.

What is the InChIKey of (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?

The InChIKey is VYWSJDRQDDBBNX-IAIRZMIISA-N. The full InChI is InChI=1S/C27H27NO8/c1-11-7-16(30)13(3)12(2)15(11)10-28-26(34)22-19(35-6)8-18(32)23-24(22)36-20-9-17(31)21(14(4)29)25(33)27(20,23)5/h7-9,21,30,32H,10H2,1-6H3,(H,28,34)/t21?,27-/m1/s1.

What are the key properties of (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?

(9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-8-acetyl-1-hydroxy-N-[(4-hydroxy-2,3,6-trimethylphenyl)methyl]-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is sourced from PubChem (CID 91375577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).