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

C21H26O6 — CID 66923361

IUPAC(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid
SMILESCOc1c(C)c2c(c(O)c1CC=C1CCCC[C@H]1[C@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C21H26O6/c1-11-16-10-27-21(25)17(16)18(22)15(19(11)26-3)9-8-13-6-4-5-7-14(13)12(2)20(23)24/h8,12,14,22H,4-7,9-10H2,1-3H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyVFNJUEOIDMJASF-JSGCOSHPSA-N
MW374.43 g/mol
LogP3.76
Rot. Bonds5

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

(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid (PubChem CID 66923361) 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]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid
PubChem CID66923361
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]cyclohexyl]propanoic acid
SMILESCOc1c(C)c2c(c(O)c1CC=C1CCCC[C@H]1[C@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C21H26O6/c1-11-16-10-27-21(25)17(16)18(22)15(19(11)26-3)9-8-13-6-4-5-7-14(13)12(2)20(23)24/h8,12,14,22H,4-7,9-10H2,1-3H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyVFNJUEOIDMJASF-JSGCOSHPSA-N
XLogP3.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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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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]cyclohexyl]propanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid (CID 66923361) is (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic 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]cyclohexyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid is COc1c(C)c2c(c(O)c1CC=C1CCCC[C@H]1[C@H](C)C(=O)O)C(=O)OC2.
What is the InChIKey of (2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid?
The InChIKey is VFNJUEOIDMJASF-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H26O6/c1-11-16-10-27-21(25)17(16)18(22)15(19(11)26-3)9-8-13-6-4-5-7-14(13)12(2)20(23)24/h8,12,14,22H,4-7,9-10H2,1-3H3,(H,23,24)/t12-,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]cyclohexyl]propanoic acid?
(2S)-2-[(1S)-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]propanoic acid has a molecular weight of 374.43 g/mol, XLogP of 3.76, 5 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]cyclohexyl]propanoic acid is sourced from PubChem (CID 66923361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).