(5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one

C27H28O6 — CID 163196510

About (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one

(5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one (PubChem CID 163196510) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
• PubChem CID: 163196510
• Molecular Formula: C27H28O6
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.19
• IUPAC Name: (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
• SMILES: CC(C)=CCc1cc(/C=C2/OC(=O)C(c3cc(CC=C(C)C)c(O)cc3O)=C2O)ccc1O
• InChI: InChI=1S/C27H28O6/c1-15(2)5-8-18-11-17(7-10-21(18)28)12-24-26(31)25(27(32)33-24)20-13-19(9-6-16(3)4)22(29)14-23(20)30/h5-7,10-14,28-31H,8-9H2,1-4H3/b24-12+
• InChIKey: IAHWCROWFXOMDG-WYMPLXKRSA-N
• XLogP: 5.69
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?

The IUPAC name of (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one (CID 163196510) is (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one.

What is the SMILES notation for (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?

The canonical SMILES for (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one is CC(C)=CCc1cc(/C=C2/OC(=O)C(c3cc(CC=C(C)C)c(O)cc3O)=C2O)ccc1O.

What is the InChIKey of (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?

The InChIKey is IAHWCROWFXOMDG-WYMPLXKRSA-N. The full InChI is InChI=1S/C27H28O6/c1-15(2)5-8-18-11-17(7-10-21(18)28)12-24-26(31)25(27(32)33-24)20-13-19(9-6-16(3)4)22(29)14-23(20)30/h5-7,10-14,28-31H,8-9H2,1-4H3/b24-12+.

What are the key properties of (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?

(5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one has a molecular weight of 448.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one is sourced from PubChem (CID 163196510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).