3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one

C16H10O5 — CID 44562448

IUPAC3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
SMILESO=c1oc2ccc(O)cc2cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10O5/c17-11-2-4-13-10(5-11)6-12(16(18)21-13)9-1-3-14-15(7-9)20-8-19-14/h1-7,17H,8H2
InChIKeyXGGGZMCFCJAIFE-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.89
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one

3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one (PubChem CID 44562448) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
PubChem CID44562448
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
SMILESO=c1oc2ccc(O)cc2cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10O5/c17-11-2-4-13-10(5-11)6-12(16(18)21-13)9-1-3-14-15(7-9)20-8-19-14/h1-7,17H,8H2
InChIKeyXGGGZMCFCJAIFE-UHFFFAOYSA-N
XLogP2.89
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 56594088
2-(1,3-benzodioxol-5-yl)-1-benzofuran-6-ol
CID 11499814
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6217414
1,3-benzodioxol-5-ol;methane
CID 68940822
propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate
CID 4839051
3-(4-bromophenyl)-7-hydroxychromen-2-one
CID 5393163
1,3-benzodioxol-5-ol;formic acid
CID 22468167
4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid
CID 86288794
6-hydroxy-3-(6-hydroxy-2-oxochromen-3-yl)sulfonylchromen-2-one
CID 11682483
3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-6,7-dihydroxychromen-2-one
CID 139592645

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one (CID 44562448) is 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one is O=c1oc2ccc(O)cc2cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one?
The InChIKey is XGGGZMCFCJAIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c17-11-2-4-13-10(5-11)6-12(16(18)21-13)9-1-3-14-15(7-9)20-8-19-14/h1-7,17H,8H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one?
3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one has a molecular weight of 282.25 g/mol, XLogP of 2.89, 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)-6-hydroxychromen-2-one is sourced from PubChem (CID 44562448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).