3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

C26H30O6 — CID 72739175

About 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one (PubChem CID 72739175) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
• PubChem CID: 72739175
• Molecular Formula: C26H30O6
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.20
• IUPAC Name: 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
• SMILES: COc1c(CC=C(C)C)cc(C=CC(=O)c2c(O)cc(O)cc2O)c(CC=C(C)C)c1O
• InChI: InChI=1S/C26H30O6/c1-15(2)6-8-18-12-17(20(10-7-16(3)4)25(31)26(18)32-5)9-11-21(28)24-22(29)13-19(27)14-23(24)30/h6-7,9,11-14,27,29-31H,8,10H2,1-5H3
• InChIKey: BTVGKIWEGFQOTG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one (CID 72739175) is 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one is COc1c(CC=C(C)C)cc(C=CC(=O)c2c(O)cc(O)cc2O)c(CC=C(C)C)c1O.

What is the InChIKey of 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?

The InChIKey is BTVGKIWEGFQOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-15(2)6-8-18-12-17(20(10-7-16(3)4)25(31)26(18)32-5)9-11-21(28)24-22(29)13-19(27)14-23(24)30/h6-7,9,11-14,27,29-31H,8,10H2,1-5H3.

What are the key properties of 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?

3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one has a molecular weight of 438.52 g/mol, XLogP of 5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 72739175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).