10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C25H16O8 — CID 91638077

IUPAC10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1CC(c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1
InChIInChI=1S/C25H16O8/c26-14-4-1-12(2-5-14)19-9-16(27)24-17(28)10-21-23(25(24)33-19)15(8-22(29)32-21)13-3-6-18-20(7-13)31-11-30-18/h1-7,9-10,15,26,28H,8,11H2
InChIKeyONLWJYIOTOFODR-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.04
Rot. Bonds2

About 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 91638077) has the molecular formula C25H16O8 and a molecular weight of 444.40 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID91638077
Molecular FormulaC25H16O8
Molecular Weight444.40 g/mol
Exact Mass444.08
IUPAC Name10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1CC(c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1
InChIInChI=1S/C25H16O8/c26-14-4-1-12(2-5-14)19-9-16(27)24-17(28)10-21-23(25(24)33-19)15(8-22(29)32-21)13-3-6-18-20(7-13)31-11-30-18/h1-7,9-10,15,26,28H,8,11H2
InChIKeyONLWJYIOTOFODR-UHFFFAOYSA-N
XLogP4.04
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 91638077) is 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is O=C1CC(c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1.
What is the InChIKey of 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is ONLWJYIOTOFODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O8/c26-14-4-1-12(2-5-14)19-9-16(27)24-17(28)10-21-23(25(24)33-19)15(8-22(29)32-21)13-3-6-18-20(7-13)31-11-30-18/h1-7,9-10,15,26,28H,8,11H2.
What are the key properties of 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 444.40 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 91638077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).