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

C17H20O6 — CID 67735201

IUPAC6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O)c1CC=CCC(C)C(=O)O)C(=O)OC2
InChIInChI=1S/C17H20O6/c1-9(16(19)20)6-4-5-7-11-14(18)13-12(8-23-17(13)21)10(2)15(11)22-3/h4-5,9,18H,6-8H2,1-3H3,(H,19,20)
InChIKeyZKMRSQMDULDOCZ-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.59
Rot. Bonds6

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

6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid (PubChem CID 67735201) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid.

Molecular Properties

Compound Name6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid
PubChem CID67735201
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O)c1CC=CCC(C)C(=O)O)C(=O)OC2
InChIInChI=1S/C17H20O6/c1-9(16(19)20)6-4-5-7-11-14(18)13-12(8-23-17(13)21)10(2)15(11)22-3/h4-5,9,18H,6-8H2,1-3H3,(H,19,20)
InChIKeyZKMRSQMDULDOCZ-UHFFFAOYSA-N
XLogP2.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]propanoic acid
CID 66923324
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-oxopropyl)hex-4-enoic acid
CID 59981603
(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid
CID 66923361
(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
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
CID 19425610
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic acid
CID 73357134
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
7-hydroxy-6-[(2E)-8-hydroxy-3,7-dimethylnona-2,8-dienyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59821761
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid?
The IUPAC name of 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid (CID 67735201) is 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid.
What is the SMILES notation for 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid?
The canonical SMILES for 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid is COc1c(C)c2c(c(O)c1CC=CCC(C)C(=O)O)C(=O)OC2.
What is the InChIKey of 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid?
The InChIKey is ZKMRSQMDULDOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-9(16(19)20)6-4-5-7-11-14(18)13-12(8-23-17(13)21)10(2)15(11)22-3/h4-5,9,18H,6-8H2,1-3H3,(H,19,20).
What are the key properties of 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid?
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid has a molecular weight of 320.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid is sourced from PubChem (CID 67735201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).