methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate

C14H18O4 — CID 14580078

IUPACmethyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate
SMILESCOC(=O)CC1Cc2c(C)c(O)c(C)c(C)c2O1
InChIInChI=1S/C14H18O4/c1-7-8(2)14-11(9(3)13(7)16)5-10(18-14)6-12(15)17-4/h10,16H,5-6H2,1-4H3
InChIKeyIRIIKYHATWBASM-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.18
Rot. Bonds2

About methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate

methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate (PubChem CID 14580078) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate
PubChem CID14580078
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate
SMILESCOC(=O)CC1Cc2c(C)c(O)c(C)c(C)c2O1
InChIInChI=1S/C14H18O4/c1-7-8(2)14-11(9(3)13(7)16)5-10(18-14)6-12(15)17-4/h10,16H,5-6H2,1-4H3
InChIKeyIRIIKYHATWBASM-UHFFFAOYSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate?
The IUPAC name of methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate (CID 14580078) is methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate?
The canonical SMILES for methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate is COC(=O)CC1Cc2c(C)c(O)c(C)c(C)c2O1.
What is the InChIKey of methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate?
The InChIKey is IRIIKYHATWBASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-8(2)14-11(9(3)13(7)16)5-10(18-14)6-12(15)17-4/h10,16H,5-6H2,1-4H3.
What are the key properties of methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate?
methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate has a molecular weight of 250.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 14580078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).