8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

C27H23BrO6 — CID 124539366

About 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (PubChem CID 124539366) has the molecular formula C27H23BrO6 and a molecular weight of 523.38 g/mol. Its IUPAC name is 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

• Compound Name: 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
• PubChem CID: 124539366
• Molecular Formula: C27H23BrO6
• Molecular Weight: 523.38 g/mol
• Exact Mass: 522.07
• IUPAC Name: 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
• SMILES: COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H23BrO6/c1-31-23-15-17(13-21-25(29)33-27(34-26(21)30)11-4-5-12-27)14-22(28)24(23)32-16-19-9-6-8-18-7-2-3-10-20(18)19/h2-3,6-10,13-15H,4-5,11-12,16H2,1H3
• InChIKey: HVOACHACMVFAKX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'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 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?

The IUPAC name of 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (CID 124539366) is 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.

What is the SMILES notation for 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?

The canonical SMILES for 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?

The InChIKey is HVOACHACMVFAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrO6/c1-31-23-15-17(13-21-25(29)33-27(34-26(21)30)11-4-5-12-27)14-22(28)24(23)32-16-19-9-6-8-18-7-2-3-10-20(18)19/h2-3,6-10,13-15H,4-5,11-12,16H2,1H3.

What are the key properties of 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?

8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione has a molecular weight of 523.38 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 124539366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).