[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate

C34H40O8 — CID 155064426

About [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate

[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate (PubChem CID 155064426) has the molecular formula C34H40O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate
• PubChem CID: 155064426
• Molecular Formula: C34H40O8
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.27
• IUPAC Name: [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate
• SMILES: CC(C)C(C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1)C(C)Cc1ccccc1
• InChI: InChI=1S/C34H40O8/c1-22(2)32(23(3)17-24-7-5-4-6-8-24)34(38)41-21-27(36)20-40-29-14-11-26-18-30(33(37)42-31(26)19-29)25-9-12-28(13-10-25)39-16-15-35/h4-14,18-19,22-23,26-27,31-32,35-36H,15-17,20-21H2,1-3H3
• InChIKey: DAXYFQHXAZVZSG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate?

The IUPAC name of [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate (CID 155064426) is [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate.

What is the SMILES notation for [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate?

The canonical SMILES for [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate is CC(C)C(C(=O)OCC(O)COC1=CC2OC(=O)C(c3ccc(OCCO)cc3)=CC2C=C1)C(C)Cc1ccccc1.

What is the InChIKey of [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate?

The InChIKey is DAXYFQHXAZVZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O8/c1-22(2)32(23(3)17-24-7-5-4-6-8-24)34(38)41-21-27(36)20-40-29-14-11-26-18-30(33(37)42-31(26)19-29)25-9-12-28(13-10-25)39-16-15-35/h4-14,18-19,22-23,26-27,31-32,35-36H,15-17,20-21H2,1-3H3.

What are the key properties of [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate?

[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate has a molecular weight of 576.69 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 155064426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).