zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)

C34H38O12Zn — CID 11411441

IUPACzinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Zn+2]
InChIInChI=1S/2C17H20O6.Zn/c2*1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3;/h2*4,20H,5-8H2,1-3H3,(H,18,19);/q;;+2/p-2/b2*9-4+;
InChIKeyFDEDBVRHGIZLNG-PDBBLTOASA-L
MW704.06 g/mol
LogP2.79
Rot. Bonds12

About zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)

zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate) (PubChem CID 11411441) has the molecular formula C34H38O12Zn and a molecular weight of 704.06 g/mol. Its IUPAC name is zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate).

Molecular Properties

Compound Namezinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
PubChem CID11411441
Molecular FormulaC34H38O12Zn
Molecular Weight704.06 g/mol
Exact Mass702.17
IUPAC Namezinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Zn+2]
InChIInChI=1S/2C17H20O6.Zn/c2*1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3;/h2*4,20H,5-8H2,1-3H3,(H,18,19);/q;;+2/p-2/b2*9-4+;
InChIKeyFDEDBVRHGIZLNG-PDBBLTOASA-L
XLogP2.79
TPSA191.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.06
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate) with MolForge

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Launch Full Analysis

Related Compounds

7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
1-aminoprop-2-enyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 67854304
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
(E)-N-cyclopentyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905514
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587
4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
CID 139590660

Frequently Asked Questions

What is the IUPAC name of zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)?
The IUPAC name of zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate) (CID 11411441) is zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate).
What is the SMILES notation for zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)?
The canonical SMILES for zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate) is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Zn+2].
What is the InChIKey of zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)?
The InChIKey is FDEDBVRHGIZLNG-PDBBLTOASA-L. The full InChI is InChI=1S/2C17H20O6.Zn/c2*1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3;/h2*4,20H,5-8H2,1-3H3,(H,18,19);/q;;+2/p-2/b2*9-4+;.
What are the key properties of zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)?
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate) has a molecular weight of 704.06 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate) is sourced from PubChem (CID 11411441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).