5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione

C29H32O8 — CID 129196166

About 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione

5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione (PubChem CID 129196166) has the molecular formula C29H32O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione.

Molecular Properties

• Compound Name: 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione
• PubChem CID: 129196166
• Molecular Formula: C29H32O8
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.21
• IUPAC Name: 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione
• SMILES: C=C(C)C(=O)C(=O)C(O)COc1ccc(C(C)(C)c2ccc(OCC(O)C(=O)C(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C29H32O8/c1-17(2)25(32)27(34)23(30)15-36-21-11-7-19(8-12-21)29(5,6)20-9-13-22(14-10-20)37-16-24(31)28(35)26(33)18(3)4/h7-14,23-24,30-31H,1,3,15-16H2,2,4-6H3
• InChIKey: AYXJUNWZKOFUBG-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione?

The IUPAC name of 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione (CID 129196166) is 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione.

What is the SMILES notation for 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione?

The canonical SMILES for 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione is C=C(C)C(=O)C(=O)C(O)COc1ccc(C(C)(C)c2ccc(OCC(O)C(=O)C(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione?

The InChIKey is AYXJUNWZKOFUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O8/c1-17(2)25(32)27(34)23(30)15-36-21-11-7-19(8-12-21)29(5,6)20-9-13-22(14-10-20)37-16-24(31)28(35)26(33)18(3)4/h7-14,23-24,30-31H,1,3,15-16H2,2,4-6H3.

What are the key properties of 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione?

5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione has a molecular weight of 508.57 g/mol, XLogP of 2.92, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione is sourced from PubChem (CID 129196166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).