(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid

C21H26O6 — CID 66923611

IUPAC(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@@H]1CCCC1=CCc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C21H26O6/c1-4-13(20(23)24)14-7-5-6-12(14)8-9-15-18(22)17-16(10-27-21(17)25)11(2)19(15)26-3/h8,13-14,22H,4-7,9-10H2,1-3H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyWMJIBYMXQFJAQH-UONOGXRCSA-N
MW374.43 g/mol
LogP3.76
Rot. Bonds6

About (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid

(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid (PubChem CID 66923611) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid
PubChem CID66923611
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@@H]1CCCC1=CCc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C21H26O6/c1-4-13(20(23)24)14-7-5-6-12(14)8-9-15-18(22)17-16(10-27-21(17)25)11(2)19(15)26-3/h8,13-14,22H,4-7,9-10H2,1-3H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyWMJIBYMXQFJAQH-UONOGXRCSA-N
XLogP3.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]propanoic acid
CID 66923324
(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid
CID 66923361
2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
CID 54460821
(3E)-3-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carbothioic S-acid
CID 19046331
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid
CID 67735201
(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-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
CID 67620113
(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
2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
CID 54165104
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-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid (CID 66923611) is (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid is CC[C@H](C(=O)O)[C@@H]1CCCC1=CCc1c(O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid?
The InChIKey is WMJIBYMXQFJAQH-UONOGXRCSA-N. The full InChI is InChI=1S/C21H26O6/c1-4-13(20(23)24)14-7-5-6-12(14)8-9-15-18(22)17-16(10-27-21(17)25)11(2)19(15)26-3/h8,13-14,22H,4-7,9-10H2,1-3H3,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid?
(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid has a molecular weight of 374.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentyl]butanoic acid is sourced from PubChem (CID 66923611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).