1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

C25H28O6 — CID 163043999

About 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 163043999) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
• PubChem CID: 163043999
• Molecular Formula: C25H28O6
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.19
• IUPAC Name: 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
• SMILES: C=C(C)[C@H](O)CCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)c(O)c2)c1O
• InChI: InChI=1S/C25H28O6/c1-15(2)20(26)10-5-16(3)4-8-18-22(28)13-9-19(25(18)31)21(27)11-6-17-7-12-23(29)24(30)14-17/h4,6-7,9,11-14,20,26,28-31H,1,5,8,10H2,2-3H3/t20-/m1/s1
• InChIKey: WNTGZUNFTPNYIX-HXUWFJFHSA-N
• XLogP: 4.61
• TPSA: 118.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (CID 163043999) is 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is C=C(C)[C@H](O)CCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)c(O)c2)c1O.

What is the InChIKey of 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?

The InChIKey is WNTGZUNFTPNYIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28O6/c1-15(2)20(26)10-5-16(3)4-8-18-22(28)13-9-19(25(18)31)21(27)11-6-17-7-12-23(29)24(30)14-17/h4,6-7,9,11-14,20,26,28-31H,1,5,8,10H2,2-3H3/t20-/m1/s1.

What are the key properties of 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?

1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 424.49 g/mol, XLogP of 4.61, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 163043999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).