6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

C19H22O7 — CID 67854287

IUPAC6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(OC(C)=O)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H22O7/c1-10(6-8-15(21)22)5-7-13-17(24-4)11(2)14-9-25-19(23)16(14)18(13)26-12(3)20/h5H,6-9H2,1-4H3,(H,21,22)
InChIKeyTUJRTZFYNVKYNJ-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.95
Rot. Bonds7

About 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (PubChem CID 67854287) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
PubChem CID67854287
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(OC(C)=O)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H22O7/c1-10(6-8-15(21)22)5-7-13-17(24-4)11(2)14-9-25-19(23)16(14)18(13)26-12(3)20/h5H,6-9H2,1-4H3,(H,21,22)
InChIKeyTUJRTZFYNVKYNJ-UHFFFAOYSA-N
XLogP2.95
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54555300
(E)-6-[4-[4-(diethylamino)-4-oxobutanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71506030
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
(E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71506406
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 89424085
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
6-[6-methoxy-7-methyl-3-oxo-4-(5-oxo-5-piperidin-1-ylpentanoyl)oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 78089967
6-[[5-[(Z)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131769923
(3S,5S,6S)-6-[[5-(5-carboxy-3-methylpent-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 57369639

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The IUPAC name of 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (CID 67854287) is 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.
What is the SMILES notation for 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The canonical SMILES for 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is COc1c(C)c2c(c(OC(C)=O)c1CC=C(C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The InChIKey is TUJRTZFYNVKYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7/c1-10(6-8-15(21)22)5-7-13-17(24-4)11(2)14-9-25-19(23)16(14)18(13)26-12(3)20/h5H,6-9H2,1-4H3,(H,21,22).
What are the key properties of 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid has a molecular weight of 362.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 67854287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).