(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C23H28O9 — CID 67854300

IUPAC(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOC(=O)CCCC(=O)Oc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C23H28O9/c1-13(9-11-17(24)25)8-10-15-21(30-4)14(2)16-12-31-23(28)20(16)22(15)32-19(27)7-5-6-18(26)29-3/h8H,5-7,9-12H2,1-4H3,(H,24,25)/b13-8+
InChIKeyLTCWZRALCCGLIL-MDWZMJQESA-N
MW448.47 g/mol
LogP3.28
Rot. Bonds11

About (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 67854300) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID67854300
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOC(=O)CCCC(=O)Oc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C23H28O9/c1-13(9-11-17(24)25)8-10-15-21(30-4)14(2)16-12-31-23(28)20(16)22(15)32-19(27)7-5-6-18(26)29-3/h8H,5-7,9-12H2,1-4H3,(H,24,25)/b13-8+
InChIKeyLTCWZRALCCGLIL-MDWZMJQESA-N
XLogP3.28
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 67854300) is (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COC(=O)CCCC(=O)Oc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is LTCWZRALCCGLIL-MDWZMJQESA-N. The full InChI is InChI=1S/C23H28O9/c1-13(9-11-17(24)25)8-10-15-21(30-4)14(2)16-12-31-23(28)20(16)22(15)32-19(27)7-5-6-18(26)29-3/h8H,5-7,9-12H2,1-4H3,(H,24,25)/b13-8+.
What are the key properties of (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 448.47 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 67854300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).