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

C16H12O5 — CID 171665791

IUPAC2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)Oc2cc(O)ccc21
InChIInChI=1S/C16H12O5/c17-10-2-3-11-12(18)7-14(21-15(11)6-10)9-1-4-13-16(5-9)20-8-19-13/h1-6,14,17H,7-8H2
InChIKeyVJORMZRAQLJHFR-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.83
Rot. Bonds1

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

2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 171665791) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
PubChem CID171665791
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)Oc2cc(O)ccc21
InChIInChI=1S/C16H12O5/c17-10-2-3-11-12(18)7-14(21-15(11)6-10)9-1-4-13-16(5-9)20-8-19-13/h1-6,14,17H,7-8H2
InChIKeyVJORMZRAQLJHFR-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-hydroxy-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 620596
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;methoxymethane
CID 66777697
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;2-phenyl-2,3-dihydrochromen-4-one
CID 68519073
(2S)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 77105169
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 11616795
methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate
CID 121301339
(2R)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 7021184
3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 590611
2-(4-cyclopentyloxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 44538610
(2R)-7-hydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 57484831
7-fluoro-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674580
methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate
CID 121301307

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one (CID 171665791) is 2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one is O=C1CC(c2ccc3c(c2)OCO3)Oc2cc(O)ccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one?
The InChIKey is VJORMZRAQLJHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c17-10-2-3-11-12(18)7-14(21-15(11)6-10)9-1-4-13-16(5-9)20-8-19-13/h1-6,14,17H,7-8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one?
2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 284.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 171665791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).