1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one

C28H34O8 — CID 10185281

About 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one

1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one (PubChem CID 10185281) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one
• PubChem CID: 10185281
• Molecular Formula: C28H34O8
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.23
• IUPAC Name: 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one
• SMILES: CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)c(O)c2c1OC(C)(C)C=C2
• InChI: InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3
• InChIKey: CKDCFMPRWZIMFC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one?

The IUPAC name of 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one (CID 10185281) is 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one.

What is the SMILES notation for 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one?

The canonical SMILES for 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one is CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)c(O)c2c1OC(C)(C)C=C2.

What is the InChIKey of 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one?

The InChIKey is CKDCFMPRWZIMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3.

What are the key properties of 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one?

1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one has a molecular weight of 498.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one is sourced from PubChem (CID 10185281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).