[2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate

C15H20O6 — CID 19369864

IUPAC[2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate
SMILESCOc1c(OC(C)=O)c(C)c2c(c1OC)OC(C)(CO)C2
InChIInChI=1S/C15H20O6/c1-8-10-6-15(3,7-16)21-12(10)14(19-5)13(18-4)11(8)20-9(2)17/h16H,6-7H2,1-5H3
InChIKeyUBGZVNXKSBSBMD-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.62
Rot. Bonds4

About [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate

[2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate (PubChem CID 19369864) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate
PubChem CID19369864
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate
SMILESCOc1c(OC(C)=O)c(C)c2c(c1OC)OC(C)(CO)C2
InChIInChI=1S/C15H20O6/c1-8-10-6-15(3,7-16)21-12(10)14(19-5)13(18-4)11(8)20-9(2)17/h16H,6-7H2,1-5H3
InChIKeyUBGZVNXKSBSBMD-UHFFFAOYSA-N
XLogP1.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate?
The IUPAC name of [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate (CID 19369864) is [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate is COc1c(OC(C)=O)c(C)c2c(c1OC)OC(C)(CO)C2.
What is the InChIKey of [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate?
The InChIKey is UBGZVNXKSBSBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-8-10-6-15(3,7-16)21-12(10)14(19-5)13(18-4)11(8)20-9(2)17/h16H,6-7H2,1-5H3.
What are the key properties of [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate?
[2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate has a molecular weight of 296.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 19369864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).