1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one

C26H32O8 — CID 163002103

About 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one

1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one (PubChem CID 163002103) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one
• PubChem CID: 163002103
• Molecular Formula: C26H32O8
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.21
• IUPAC Name: 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one
• SMILES: C=C(C)C(CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)C(O)=Cc2ccc(O)cc2O)c1O
• InChI: InChI=1S/C26H32O8/c1-14(2)15(8-9-26(3,4)33)10-18-20(29)13-22(34-5)23(24(18)31)25(32)21(30)11-16-6-7-17(27)12-19(16)28/h6-7,11-13,15,27-31,33H,1,8-10H2,2-5H3
• InChIKey: WIZTTYONBFRXCA-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 147.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one?

The IUPAC name of 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one (CID 163002103) is 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one.

What is the SMILES notation for 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one?

The canonical SMILES for 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one is C=C(C)C(CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)C(O)=Cc2ccc(O)cc2O)c1O.

What is the InChIKey of 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one?

The InChIKey is WIZTTYONBFRXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8/c1-14(2)15(8-9-26(3,4)33)10-18-20(29)13-22(34-5)23(24(18)31)25(32)21(30)11-16-6-7-17(27)12-19(16)28/h6-7,11-13,15,27-31,33H,1,8-10H2,2-5H3.

What are the key properties of 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one?

1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one has a molecular weight of 472.53 g/mol, XLogP of 4.59, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one is sourced from PubChem (CID 163002103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).