(E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid

C23H32O9 — CID 70304779

IUPAC(E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid
SMILESCOCCOCOc1c(C/C=C(\C)C(O)C(C)(C)C(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C23H32O9/c1-13(20(24)23(3,4)22(26)27)7-8-15-18(29-6)14(2)16-11-31-21(25)17(16)19(15)32-12-30-10-9-28-5/h7,20,24H,8-12H2,1-6H3,(H,26,27)/b13-7+
InChIKeyQZUBNYDHRPUUFP-NTUHNPAUSA-N
MW452.50 g/mol
LogP2.63
Rot. Bonds12

About (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid

(E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid (PubChem CID 70304779) has the molecular formula C23H32O9 and a molecular weight of 452.50 g/mol. Its IUPAC name is (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid
PubChem CID70304779
Molecular FormulaC23H32O9
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Name(E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid
SMILESCOCCOCOc1c(C/C=C(\C)C(O)C(C)(C)C(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C23H32O9/c1-13(20(24)23(3,4)22(26)27)7-8-15-18(29-6)14(2)16-11-31-21(25)17(16)19(15)32-12-30-10-9-28-5/h7,20,24H,8-12H2,1-6H3,(H,26,27)/b13-7+
InChIKeyQZUBNYDHRPUUFP-NTUHNPAUSA-N
XLogP2.63
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid?
The IUPAC name of (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid (CID 70304779) is (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid.
What is the SMILES notation for (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid?
The canonical SMILES for (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid is COCCOCOc1c(C/C=C(\C)C(O)C(C)(C)C(=O)O)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid?
The InChIKey is QZUBNYDHRPUUFP-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H32O9/c1-13(20(24)23(3,4)22(26)27)7-8-15-18(29-6)14(2)16-11-31-21(25)17(16)19(15)32-12-30-10-9-28-5/h7,20,24H,8-12H2,1-6H3,(H,26,27)/b13-7+.
What are the key properties of (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid?
(E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid has a molecular weight of 452.50 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid is sourced from PubChem (CID 70304779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).