2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one

C17H12O5 — CID 15939984

IUPAC2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2c1
InChIInChI=1S/C17H12O5/c1-9-2-4-12-11(6-9)15(18)16(19)17(22-12)10-3-5-13-14(7-10)21-8-20-13/h2-7,19H,8H2,1H3
InChIKeyKWAOBWWDFBQFGR-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.20
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one

2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one (PubChem CID 15939984) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one
PubChem CID15939984
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2c1
InChIInChI=1S/C17H12O5/c1-9-2-4-12-11(6-9)15(18)16(19)17(22-12)10-3-5-13-14(7-10)21-8-20-13/h2-7,19H,8H2,1H3
InChIKeyKWAOBWWDFBQFGR-UHFFFAOYSA-N
XLogP3.20
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one (CID 15939984) is 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one is Cc1ccc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one?
The InChIKey is KWAOBWWDFBQFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-9-2-4-12-11(6-9)15(18)16(19)17(22-12)10-3-5-13-14(7-10)21-8-20-13/h2-7,19H,8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one?
2-(1,3-benzodioxol-5-yl)-3-hydroxy-6-methylchromen-4-one has a molecular weight of 296.28 g/mol, XLogP of 3.20, 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)-3-hydroxy-6-methylchromen-4-one is sourced from PubChem (CID 15939984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).