2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid

C20H22O7 — CID 57143899

IUPAC2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid
SMILESCOc1c(C)c2c(c(OC(C)=O)c1CC1=CC(CC(=O)O)CC1)C(=O)OC2
InChIInChI=1S/C20H22O7/c1-10-15-9-26-20(24)17(15)19(27-11(2)21)14(18(10)25-3)7-12-4-5-13(6-12)8-16(22)23/h6,13H,4-5,7-9H2,1-3H3,(H,22,23)
InChIKeyYLGFBFAYULXUND-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.95
Rot. Bonds6

About 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid

2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid (PubChem CID 57143899) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid
PubChem CID57143899
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid
SMILESCOc1c(C)c2c(c(OC(C)=O)c1CC1=CC(CC(=O)O)CC1)C(=O)OC2
InChIInChI=1S/C20H22O7/c1-10-15-9-26-20(24)17(15)19(27-11(2)21)14(18(10)25-3)7-12-4-5-13(6-12)8-16(22)23/h6,13H,4-5,7-9H2,1-3H3,(H,22,23)
InChIKeyYLGFBFAYULXUND-UHFFFAOYSA-N
XLogP2.95
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
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'}

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Launch Full Analysis

Related Compounds

6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
CID 54460821
2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
CID 54522921
2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid
CID 18987779
2-[(1S)-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
CID 67620113
[5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate
CID 54493502
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
(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
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
(5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate
CID 167079664

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid (CID 57143899) is 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid is COc1c(C)c2c(c(OC(C)=O)c1CC1=CC(CC(=O)O)CC1)C(=O)OC2.
What is the InChIKey of 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid?
The InChIKey is YLGFBFAYULXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-10-15-9-26-20(24)17(15)19(27-11(2)21)14(18(10)25-3)7-12-4-5-13(6-12)8-16(22)23/h6,13H,4-5,7-9H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid?
2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid has a molecular weight of 374.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 57143899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).