3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one

C12H8O4 — CID 13308848

IUPAC3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one
SMILESO=c1c(CO)coc2c1oc1ccccc12
InChIInChI=1S/C12H8O4/c13-5-7-6-15-11-8-3-1-2-4-9(8)16-12(11)10(7)14/h1-4,6,13H,5H2
InChIKeyCZGANMAKBFYHBB-UHFFFAOYSA-N
MW216.19 g/mol
LogP2.03
Rot. Bonds1

About 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one

3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one (PubChem CID 13308848) has the molecular formula C12H8O4 and a molecular weight of 216.19 g/mol. Its IUPAC name is 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one
PubChem CID13308848
Molecular FormulaC12H8O4
Molecular Weight216.19 g/mol
Exact Mass216.04
IUPAC Name3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one
SMILESO=c1c(CO)coc2c1oc1ccccc12
InChIInChI=1S/C12H8O4/c13-5-7-6-15-11-8-3-1-2-4-9(8)16-12(11)10(7)14/h1-4,6,13H,5H2
InChIKeyCZGANMAKBFYHBB-UHFFFAOYSA-N
XLogP2.03
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one?
The IUPAC name of 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one (CID 13308848) is 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one.
What is the SMILES notation for 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one?
The canonical SMILES for 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one is O=c1c(CO)coc2c1oc1ccccc12.
What is the InChIKey of 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one?
The InChIKey is CZGANMAKBFYHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4/c13-5-7-6-15-11-8-3-1-2-4-9(8)16-12(11)10(7)14/h1-4,6,13H,5H2.
What are the key properties of 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one?
3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one has a molecular weight of 216.19 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)pyrano[3,2-b][1]benzofuran-4-one is sourced from PubChem (CID 13308848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).