3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one

C12H10O5 — CID 22664924

IUPAC3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one
SMILESO=c1ccc2cc3c(cc2o1)OC(CO)CO3
InChIInChI=1S/C12H10O5/c13-5-8-6-15-10-3-7-1-2-12(14)17-9(7)4-11(10)16-8/h1-4,8,13H,5-6H2
InChIKeyPAHFVSGHAJHIPM-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.93
Rot. Bonds1

About 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one

3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one (PubChem CID 22664924) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one
PubChem CID22664924
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one
SMILESO=c1ccc2cc3c(cc2o1)OC(CO)CO3
InChIInChI=1S/C12H10O5/c13-5-8-6-15-10-3-7-1-2-12(14)17-9(7)4-11(10)16-8/h1-4,8,13H,5-6H2
InChIKeyPAHFVSGHAJHIPM-UHFFFAOYSA-N
XLogP0.93
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
CID 5018929
[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
CID 131182312
(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 26305
[(2R)-2,3-dihydrobenzo[h][1,4]benzodioxin-2-yl]methanol
CID 102377836
2,3-dihydrobenzo[h][1,4]benzodioxin-2-ylmethanol
CID 13157038
2-propan-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 57488100
[(2S)-6-hydrazinyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 89334694
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 1150962
[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 67855456
(4S)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 10080384
(4R)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 11819074
(2R)-2-[2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 163010281

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one?
The IUPAC name of 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one (CID 22664924) is 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one.
What is the SMILES notation for 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one?
The canonical SMILES for 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one is O=c1ccc2cc3c(cc2o1)OC(CO)CO3.
What is the InChIKey of 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one?
The InChIKey is PAHFVSGHAJHIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c13-5-8-6-15-10-3-7-1-2-12(14)17-9(7)4-11(10)16-8/h1-4,8,13H,5-6H2.
What are the key properties of 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one?
3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one has a molecular weight of 234.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one is sourced from PubChem (CID 22664924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).