(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C23H30O11 — CID 124527376

IUPAC(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C23H30O11/c1-10(5-7-15(25)26)4-6-12-20(31-3)11(2)13-9-32-22(30)16(13)21(12)34-23-19(29)18(28)17(27)14(8-24)33-23/h4,14,17-19,23-24,27-29H,5-9H2,1-3H3,(H,25,26)/b10-4+/t14-,17-,18-,19+,23+/m1/s1
InChIKeyPXWZKGRCFSHAMN-FHTULBRESA-N
MW482.48 g/mol
LogP0.21
Rot. Bonds9

About (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 124527376) has the molecular formula C23H30O11 and a molecular weight of 482.48 g/mol. Its IUPAC name is (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID124527376
Molecular FormulaC23H30O11
Molecular Weight482.48 g/mol
Exact Mass482.18
IUPAC Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C23H30O11/c1-10(5-7-15(25)26)4-6-12-20(31-3)11(2)13-9-32-22(30)16(13)21(12)34-23-19(29)18(28)17(27)14(8-24)33-23/h4,14,17-19,23-24,27-29H,5-9H2,1-3H3,(H,25,26)/b10-4+/t14-,17-,18-,19+,23+/m1/s1
InChIKeyPXWZKGRCFSHAMN-FHTULBRESA-N
XLogP0.21
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
(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-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
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-[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-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 89424085
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
(E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905506

Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 124527376) is (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is PXWZKGRCFSHAMN-FHTULBRESA-N. The full InChI is InChI=1S/C23H30O11/c1-10(5-7-15(25)26)4-6-12-20(31-3)11(2)13-9-32-22(30)16(13)21(12)34-23-19(29)18(28)17(27)14(8-24)33-23/h4,14,17-19,23-24,27-29H,5-9H2,1-3H3,(H,25,26)/b10-4+/t14-,17-,18-,19+,23+/m1/s1.
What are the key properties of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 482.48 g/mol, XLogP of 0.21, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 124527376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).