(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one

C32H38O4 — CID 162839419

About (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one

(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one (PubChem CID 162839419) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one.

Molecular Properties

• Compound Name: (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
• PubChem CID: 162839419
• Molecular Formula: C32H38O4
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.28
• IUPAC Name: (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
• SMILES: C[C@H](CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1)CCc1ccccc1
• InChI: InChI=1S/C32H38O4/c1-25(12-13-26-9-5-3-6-10-26)8-4-2-7-11-29(33)20-16-28-17-21-31(35)32(24-28)36-23-22-27-14-18-30(34)19-15-27/h3,5-7,9-11,14-15,17-19,21,24-25,34-35H,2,4,8,12-13,16,20,22-23H2,1H3/t25-/m1/s1
• InChIKey: YLKPDRBSGOFOHS-RUZDIDTESA-N
• XLogP: 7.22
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one?

The IUPAC name of (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one (CID 162839419) is (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one.

What is the SMILES notation for (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one?

The canonical SMILES for (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one is C[C@H](CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1)CCc1ccccc1.

What is the InChIKey of (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one?

The InChIKey is YLKPDRBSGOFOHS-RUZDIDTESA-N. The full InChI is InChI=1S/C32H38O4/c1-25(12-13-26-9-5-3-6-10-26)8-4-2-7-11-29(33)20-16-28-17-21-31(35)32(24-28)36-23-22-27-14-18-30(34)19-15-27/h3,5-7,9-11,14-15,17-19,21,24-25,34-35H,2,4,8,12-13,16,20,22-23H2,1H3/t25-/m1/s1.

What are the key properties of (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one?

(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one has a molecular weight of 486.65 g/mol, XLogP of 7.22, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one is sourced from PubChem (CID 162839419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).