1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol

C12H16O4 — CID 14035462

IUPAC1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol
SMILESCC(O)C(O)CC1OCc2c(O)cccc21
InChIInChI=1S/C12H16O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3
InChIKeyVWNBIHJYLBWFKS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.10
Rot. Bonds3

About 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol

1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol (PubChem CID 14035462) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol.

Molecular Properties

Compound Name1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol
PubChem CID14035462
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol
SMILESCC(O)C(O)CC1OCc2c(O)cccc21
InChIInChI=1S/C12H16O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3
InChIKeyVWNBIHJYLBWFKS-UHFFFAOYSA-N
XLogP1.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol?
The IUPAC name of 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol (CID 14035462) is 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol.
What is the SMILES notation for 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol?
The canonical SMILES for 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol is CC(O)C(O)CC1OCc2c(O)cccc21.
What is the InChIKey of 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol?
The InChIKey is VWNBIHJYLBWFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3.
What are the key properties of 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol?
1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol has a molecular weight of 224.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)butane-2,3-diol is sourced from PubChem (CID 14035462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).