3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one

C16H12O5 — CID 590611

IUPAC3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(O)cc2OCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-6,12,17H,7-8H2
InChIKeyUGMTXSZTANLUES-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.48
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one

3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 590611) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
PubChem CID590611
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(O)cc2OCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-6,12,17H,7-8H2
InChIKeyUGMTXSZTANLUES-UHFFFAOYSA-N
XLogP2.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

acetylene;3-(4-fluorophenyl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 154678052
7-hydroxy-3-phenyl-2,3-dihydrochromen-4-one
CID 586088
7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
CID 162201532
2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 171665791
(3R)-3-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 139082569
1,3-benzodioxol-5-ol;methane
CID 68940822
6-amino-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;ethane
CID 142024864
3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol
CID 136619284
1,3-benzodioxol-5-ol;formic acid
CID 22468167
(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
CID 160618933
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;methane;methanol
CID 158152525
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-methoxy-2,3-dihydrochromen-4-one
CID 3848928

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one (CID 590611) is 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one is O=C1c2ccc(O)cc2OCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one?
The InChIKey is UGMTXSZTANLUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-6,12,17H,7-8H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one?
3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 284.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 590611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).