(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide

C31H29NO8 — CID 86627114

About (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide

(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide (PubChem CID 86627114) has the molecular formula C31H29NO8 and a molecular weight of 543.57 g/mol. Its IUPAC name is (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide.

Molecular Properties

• Compound Name: (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide
• PubChem CID: 86627114
• Molecular Formula: C31H29NO8
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.19
• IUPAC Name: (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide
• SMILES: COc1cc(O)c2c(c1C(=O)NCc1c(OC(C)C)ccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
• InChI: InChI=1S/C31H29NO8/c1-15(2)39-22-11-10-17-8-6-7-9-18(17)19(22)14-32-30(37)26-23(38-5)12-21(35)27-28(26)40-24-13-20(34)25(16(3)33)29(36)31(24,27)4/h6-13,15,34-35H,14H2,1-5H3,(H,32,37)/t31-/m1/s1
• InChIKey: QVORSMQJZLXJAB-WJOKGBTCSA-N
• XLogP: 4.79
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	4.79
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-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide?

The IUPAC name of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide (CID 86627114) is (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide.

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

The canonical SMILES for (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1c(OC(C)C)ccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C.

What is the InChIKey of (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide?

The InChIKey is QVORSMQJZLXJAB-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H29NO8/c1-15(2)39-22-11-10-17-8-6-7-9-18(17)19(22)14-32-30(37)26-23(38-5)12-21(35)27-28(26)40-24-13-20(34)25(16(3)33)29(36)31(24,27)4/h6-13,15,34-35H,14H2,1-5H3,(H,32,37)/t31-/m1/s1.

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

(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide has a molecular weight of 543.57 g/mol, XLogP of 4.79, 7 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-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide is sourced from PubChem (CID 86627114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).