1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone

C31H40O8 — CID 102289321

About 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone

1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone (PubChem CID 102289321) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone
• PubChem CID: 102289321
• Molecular Formula: C31H40O8
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.27
• IUPAC Name: 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone
• SMILES: CC(=O)c1cc(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C(C)=O)c(O)c3c2OC(C(C)(C)O)C3)c1O
• InChI: InChI=1S/C31H40O8/c1-14(2)9-10-18-12-19(16(5)32)27(35)24(26(18)34)20(11-15(3)4)25-29(37)23(17(6)33)28(36)21-13-22(31(7,8)38)39-30(21)25/h9,12,15,20,22,34-38H,10-11,13H2,1-8H3
• InChIKey: IREUUJYICOFRGZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone?

The IUPAC name of 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone (CID 102289321) is 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone?

The canonical SMILES for 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone is CC(=O)c1cc(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C(C)=O)c(O)c3c2OC(C(C)(C)O)C3)c1O.

What is the InChIKey of 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone?

The InChIKey is IREUUJYICOFRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O8/c1-14(2)9-10-18-12-19(16(5)32)27(35)24(26(18)34)20(11-15(3)4)25-29(37)23(17(6)33)28(36)21-13-22(31(7,8)38)39-30(21)25/h9,12,15,20,22,34-38H,10-11,13H2,1-8H3.

What are the key properties of 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone?

1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone has a molecular weight of 540.65 g/mol, XLogP of 5.68, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[5-acetyl-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone is sourced from PubChem (CID 102289321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).