methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate

C26H32O8 — CID 158390754

IUPACmethyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)OC(C)(C)C2.COC(=O)c1cc(OC)cc2c1CC(C)(C)O2
InChIInChI=1S/2C13H16O4/c1-13(2)7-9-10(15-3)5-8(12(14)16-4)6-11(9)17-13;1-13(2)7-10-9(12(14)16-4)5-8(15-3)6-11(10)17-13/h2*5-6H,7H2,1-4H3
InChIKeyGWXXODLLEICHKV-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.39
Rot. Bonds4

About methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate

methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate (PubChem CID 158390754) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
PubChem CID158390754
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Namemethyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)OC(C)(C)C2.COC(=O)c1cc(OC)cc2c1CC(C)(C)O2
InChIInChI=1S/2C13H16O4/c1-13(2)7-9-10(15-3)5-8(12(14)16-4)6-11(9)17-13;1-13(2)7-10-9(12(14)16-4)5-8(15-3)6-11(10)17-13/h2*5-6H,7H2,1-4H3
InChIKeyGWXXODLLEICHKV-UHFFFAOYSA-N
XLogP4.39
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
CID 58566406
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
CID 58146196
methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
CID 67486425
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 67482631
methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate
CID 142688065
methyl (2S,3S)-3-hydroxy-5-methoxy-2-[3-(methoxymethoxy)propyl]-2-methyl-3,4-dihydrochromene-7-carboxylate
CID 102053044
6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
CID 123948418
methyl 3,5-dimethoxy-2-propanoylbenzoate
CID 6710788
methyl 2-(1,3-dioxolan-2-yl)-3,5-dimethoxybenzoate
CID 170874053
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate?
The IUPAC name of methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate (CID 158390754) is methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate is COC(=O)c1cc(OC)c2c(c1)OC(C)(C)C2.COC(=O)c1cc(OC)cc2c1CC(C)(C)O2.
What is the InChIKey of methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate?
The InChIKey is GWXXODLLEICHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16O4/c1-13(2)7-9-10(15-3)5-8(12(14)16-4)6-11(9)17-13;1-13(2)7-10-9(12(14)16-4)5-8(15-3)6-11(10)17-13/h2*5-6H,7H2,1-4H3.
What are the key properties of methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate?
methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate has a molecular weight of 472.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate is sourced from PubChem (CID 158390754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).