12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid

C39H52O10 — CID 158786764

About 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid

12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid (PubChem CID 158786764) has the molecular formula C39H52O10 and a molecular weight of 680.84 g/mol. Its IUPAC name is 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid
• PubChem CID: 158786764
• Molecular Formula: C39H52O10
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.36
• IUPAC Name: 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid
• SMILES: COC(=O)CCC(C)=CCc1c(OC)c(C)c2c(c1OCc1ccc(OC(=O)C(C)CCCCCCCC(C)CC(=O)O)cc1)C(=O)OC2
• InChI: InChI=1S/C39H52O10/c1-25(15-21-34(42)45-5)14-20-31-36(46-6)28(4)32-24-48-39(44)35(32)37(31)47-23-29-16-18-30(19-17-29)49-38(43)27(3)13-11-9-7-8-10-12-26(2)22-33(40)41/h14,16-19,26-27H,7-13,15,20-24H2,1-6H3,(H,40,41)
• InChIKey: IRTWWEZHDPIPFI-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid?

The IUPAC name of 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid (CID 158786764) is 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid.

What is the SMILES notation for 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid?

The canonical SMILES for 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid is COC(=O)CCC(C)=CCc1c(OC)c(C)c2c(c1OCc1ccc(OC(=O)C(C)CCCCCCCC(C)CC(=O)O)cc1)C(=O)OC2.

What is the InChIKey of 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid?

The InChIKey is IRTWWEZHDPIPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O10/c1-25(15-21-34(42)45-5)14-20-31-36(46-6)28(4)32-24-48-39(44)35(32)37(31)47-23-29-16-18-30(19-17-29)49-38(43)27(3)13-11-9-7-8-10-12-26(2)22-33(40)41/h14,16-19,26-27H,7-13,15,20-24H2,1-6H3,(H,40,41).

What are the key properties of 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid?

12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid has a molecular weight of 680.84 g/mol, XLogP of 8.08, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[[6-methoxy-5-(6-methoxy-3-methyl-6-oxohex-2-enyl)-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxymethyl]phenoxy]-3,11-dimethyl-12-oxododecanoic acid is sourced from PubChem (CID 158786764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).