3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C26H16O8 — CID 54688868

IUPAC3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H16O8/c27-23-14-5-1-3-7-16(14)33-25(29)21(23)20(13-9-10-18-19(11-13)32-12-31-18)22-24(28)15-6-2-4-8-17(15)34-26(22)30/h1-11,20,27-28H,12H2
InChIKeyRRHGSCFLDXVUNI-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.22
Rot. Bonds3

About 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54688868) has the molecular formula C26H16O8 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID54688868
Molecular FormulaC26H16O8
Molecular Weight456.41 g/mol
Exact Mass456.08
IUPAC Name3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H16O8/c27-23-14-5-1-3-7-16(14)33-25(29)21(23)20(13-9-10-18-19(11-13)32-12-31-18)22-24(28)15-6-2-4-8-17(15)34-26(22)30/h1-11,20,27-28H,12H2
InChIKeyRRHGSCFLDXVUNI-UHFFFAOYSA-N
XLogP4.22
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 54688868) is 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is RRHGSCFLDXVUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O8/c27-23-14-5-1-3-7-16(14)33-25(29)21(23)20(13-9-10-18-19(11-13)32-12-31-18)22-24(28)15-6-2-4-8-17(15)34-26(22)30/h1-11,20,27-28H,12H2.
What are the key properties of 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 456.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54688868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).