(2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid

C23H28O6 — CID 101459692

IUPAC(2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid
SMILESC/C=C/C1=CC2=C/C(=C(/C(=O)O)C(=O)CCCCCCC)[C@@](C)(O)C(=O)C2=CO1
InChIInChI=1S/C23H28O6/c1-4-6-7-8-9-11-19(24)20(22(26)27)18-13-15-12-16(10-5-2)29-14-17(15)21(25)23(18,3)28/h5,10,12-14,28H,4,6-9,11H2,1-3H3,(H,26,27)/b10-5+,20-18-/t23-/m1/s1
InChIKeyQUDBIBHVVFIUDF-QCDLLDSISA-N
MW400.47 g/mol
LogP3.93
Rot. Bonds9

About (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid

(2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid (PubChem CID 101459692) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid
PubChem CID101459692
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid
SMILESC/C=C/C1=CC2=C/C(=C(/C(=O)O)C(=O)CCCCCCC)[C@@](C)(O)C(=O)C2=CO1
InChIInChI=1S/C23H28O6/c1-4-6-7-8-9-11-19(24)20(22(26)27)18-13-15-12-16(10-5-2)29-14-17(15)21(25)23(18,3)28/h5,10,12-14,28H,4,6-9,11H2,1-3H3,(H,26,27)/b10-5+,20-18-/t23-/m1/s1
InChIKeyQUDBIBHVVFIUDF-QCDLLDSISA-N
XLogP3.93
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid?
The IUPAC name of (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid (CID 101459692) is (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid.
What is the SMILES notation for (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid?
The canonical SMILES for (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid is C/C=C/C1=CC2=C/C(=C(/C(=O)O)C(=O)CCCCCCC)[C@@](C)(O)C(=O)C2=CO1.
What is the InChIKey of (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid?
The InChIKey is QUDBIBHVVFIUDF-QCDLLDSISA-N. The full InChI is InChI=1S/C23H28O6/c1-4-6-7-8-9-11-19(24)20(22(26)27)18-13-15-12-16(10-5-2)29-14-17(15)21(25)23(18,3)28/h5,10,12-14,28H,4,6-9,11H2,1-3H3,(H,26,27)/b10-5+,20-18-/t23-/m1/s1.
What are the key properties of (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid?
(2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid has a molecular weight of 400.47 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]isochromen-6-ylidene]-3-oxodecanoic acid is sourced from PubChem (CID 101459692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).