ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate

C13H18O5 — CID 12051605

IUPACethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H18O5/c1-4-17-11(15)13(16)7-18-9-6-12(2,3)5-8(14)10(9)13/h16H,4-7H2,1-3H3
InChIKeyCFVNLQXBQVDNQJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.95
Rot. Bonds2

About ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate

ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate (PubChem CID 12051605) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate
PubChem CID12051605
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H18O5/c1-4-17-11(15)13(16)7-18-9-6-12(2,3)5-8(14)10(9)13/h16H,4-7H2,1-3H3
InChIKeyCFVNLQXBQVDNQJ-UHFFFAOYSA-N
XLogP0.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 101373578
ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate
CID 134952552
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 7071496
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 7071497
Ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 4169415
Ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 12051602
ethyl 3-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-4H-cyclohepta[b]furan-3-carboxylate
CID 18696566
Ethyl 3-hydroxy 4-oxo-6-methyl-2,3,4,5,6,7-hexahydrobenzofuran-3-carboxylic acid
CID 22730904
Diethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate
CID 5232481
ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 11572745
diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate
CID 25001646
diethyl (2S,3S)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate
CID 25001647

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate (CID 12051605) is ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate is CCOC(=O)C1(O)COC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate?
The InChIKey is CFVNLQXBQVDNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-17-11(15)13(16)7-18-9-6-12(2,3)5-8(14)10(9)13/h16H,4-7H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate?
ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 12051605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).