3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid

C33H36O7 — CID 162984057

About 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid

3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid (PubChem CID 162984057) has the molecular formula C33H36O7 and a molecular weight of 544.64 g/mol. Its IUPAC name is 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
• PubChem CID: 162984057
• Molecular Formula: C33H36O7
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.25
• IUPAC Name: 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
• SMILES: COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1[C@H](C=C(C)C)c1cc(C(=O)O)cc(CC=C(C)C)c1O
• InChI: InChI=1S/C33H36O7/c1-19(2)11-13-22-16-23(33(38)39)17-25(31(22)36)24(15-20(3)4)29-28(40-5)18-27(35)30(32(29)37)26(34)14-12-21-9-7-6-8-10-21/h6-11,15-18,24,35-37H,12-14H2,1-5H3,(H,38,39)/t24-/m1/s1
• InChIKey: BDBZVXFEYOSWPL-XMMPIXPASA-N
• XLogP: 6.93
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid?

The IUPAC name of 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid (CID 162984057) is 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid.

What is the SMILES notation for 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid?

The canonical SMILES for 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid is COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1[C@H](C=C(C)C)c1cc(C(=O)O)cc(CC=C(C)C)c1O.

What is the InChIKey of 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid?

The InChIKey is BDBZVXFEYOSWPL-XMMPIXPASA-N. The full InChI is InChI=1S/C33H36O7/c1-19(2)11-13-22-16-23(33(38)39)17-25(31(22)36)24(15-20(3)4)29-28(40-5)18-27(35)30(32(29)37)26(34)14-12-21-9-7-6-8-10-21/h6-11,15-18,24,35-37H,12-14H2,1-5H3,(H,38,39)/t24-/m1/s1.

What are the key properties of 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid?

3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid has a molecular weight of 544.64 g/mol, XLogP of 6.93, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 162984057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).