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

C29H24ClNO7 — CID 91074912

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

(9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (PubChem CID 91074912) has the molecular formula C29H24ClNO7 and a molecular weight of 533.96 g/mol. Its IUPAC name is (9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.

Molecular Properties

• Compound Name: (9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
• PubChem CID: 91074912
• Molecular Formula: C29H24ClNO7
• Molecular Weight: 533.96 g/mol
• Exact Mass: 533.12
• IUPAC Name: (9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
• SMILES: COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(Cl)c3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
• InChI: InChI=1S/C29H24ClNO7/c1-13-9-18(30)16-8-6-5-7-15(16)17(13)12-31-28(36)24-21(37-4)10-20(34)25-26(24)38-22-11-19(33)23(14(2)32)27(35)29(22,25)3/h5-11,23,34H,12H2,1-4H3,(H,31,36)/t23?,29-/m1/s1
• InChIKey: JCTPIWIUFWFNAY-GJQLDDCUSA-N
• XLogP: 4.34
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.96
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide?

The IUPAC name of (9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (CID 91074912) is (9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide.

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

The canonical SMILES for (9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(Cl)c3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C.

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

The InChIKey is JCTPIWIUFWFNAY-GJQLDDCUSA-N. The full InChI is InChI=1S/C29H24ClNO7/c1-13-9-18(30)16-8-6-5-7-15(16)17(13)12-31-28(36)24-21(37-4)10-20(34)25-26(24)38-22-11-19(33)23(14(2)32)27(35)29(22,25)3/h5-11,23,34H,12H2,1-4H3,(H,31,36)/t23?,29-/m1/s1.

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

(9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide has a molecular weight of 533.96 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-8-acetyl-N-[(4-chloro-2-methylnaphthalen-1-yl)methyl]-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide is sourced from PubChem (CID 91074912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).