[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate

C29H32O10 — CID 148676132

About [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate

[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate (PubChem CID 148676132) has the molecular formula C29H32O10 and a molecular weight of 540.57 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
• PubChem CID: 148676132
• Molecular Formula: C29H32O10
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.20
• IUPAC Name: [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)C[C@@H](C)O)c(OC)c2)ccc1OC(=O)C[C@@H](C)O
• InChI: InChI=1S/C29H32O10/c1-18(30)13-28(34)38-24-11-7-20(15-26(24)36-3)5-9-22(32)17-23(33)10-6-21-8-12-25(27(16-21)37-4)39-29(35)14-19(2)31/h5-12,15-16,18-19,30-31H,13-14,17H2,1-4H3/b9-5+,10-6+/t18-,19-/m1/s1
• InChIKey: NQRMNZRWNOXFIT-JMNLFSHGSA-N
• XLogP: 3.31
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate?

The IUPAC name of [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate (CID 148676132) is [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate.

What is the SMILES notation for [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate?

The canonical SMILES for [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)C[C@@H](C)O)c(OC)c2)ccc1OC(=O)C[C@@H](C)O.

What is the InChIKey of [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate?

The InChIKey is NQRMNZRWNOXFIT-JMNLFSHGSA-N. The full InChI is InChI=1S/C29H32O10/c1-18(30)13-28(34)38-24-11-7-20(15-26(24)36-3)5-9-22(32)17-23(33)10-6-21-8-12-25(27(16-21)37-4)39-29(35)14-19(2)31/h5-12,15-16,18-19,30-31H,13-14,17H2,1-4H3/b9-5+,10-6+/t18-,19-/m1/s1.

What are the key properties of [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate?

[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate has a molecular weight of 540.57 g/mol, XLogP of 3.31, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate is sourced from PubChem (CID 148676132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).