5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one

C25H26O7 — CID 14237664

About 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one

5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 14237664) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one
• PubChem CID: 14237664
• Molecular Formula: C25H26O7
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.17
• IUPAC Name: 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one
• SMILES: CC(C)=CCc1c(O)cc2occ(-c3ccc(O)c4c3OC(C(C)(C)O)C4)c(=O)c2c1O
• InChI: InChI=1S/C25H26O7/c1-12(2)5-6-14-18(27)10-19-21(22(14)28)23(29)16(11-31-19)13-7-8-17(26)15-9-20(25(3,4)30)32-24(13)15/h5,7-8,10-11,20,26-28,30H,6,9H2,1-4H3
• InChIKey: AVOHHZOBQWRXGN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one?

The IUPAC name of 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one (CID 14237664) is 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one?

The canonical SMILES for 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one is CC(C)=CCc1c(O)cc2occ(-c3ccc(O)c4c3OC(C(C)(C)O)C4)c(=O)c2c1O.

What is the InChIKey of 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one?

The InChIKey is AVOHHZOBQWRXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7/c1-12(2)5-6-14-18(27)10-19-21(22(14)28)23(29)16(11-31-19)13-7-8-17(26)15-9-20(25(3,4)30)32-24(13)15/h5,7-8,10-11,20,26-28,30H,6,9H2,1-4H3.

What are the key properties of 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one?

5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 438.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 14237664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).