5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one

C25H20O9 — CID 10389701

IUPAC5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
SMILESCOc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2CO)ccc1O
InChIInChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)32-18-5-3-12(6-21(18)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)33-19/h2-10,23,25-29H,11H2,1H3
InChIKeyZYWKQKQEAVWKHD-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.46
Rot. Bonds4

About 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one

5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one (PubChem CID 10389701) has the molecular formula C25H20O9 and a molecular weight of 464.43 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
PubChem CID10389701
Molecular FormulaC25H20O9
Molecular Weight464.43 g/mol
Exact Mass464.11
IUPAC Name5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
SMILESCOc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2CO)ccc1O
InChIInChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)32-18-5-3-12(6-21(18)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)33-19/h2-10,23,25-29H,11H2,1H3
InChIKeyZYWKQKQEAVWKHD-UHFFFAOYSA-N
XLogP3.46
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
CID 155532318
(2R,3R)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[2,3-h][1,4]benzodioxin-10-one
CID 15071182
(4E)-4-[[6-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methylidene]-3-phenyl-1,2-oxazolidin-5-one
CID 155543305
3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 158804522
3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one
CID 127027411
(2R,3R)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-8-phenyl-2,3-dihydropyrano[2,3-h][1,4]benzodioxin-10-one
CID 5467201
(3S)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 131632597
(2S,3S)-3,5,7-trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 7073226
3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 18604928
[3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxochromen-7-yl] 4-methylpiperazine-1-carboxylate
CID 162624617
[3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate
CID 44598380
5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 11145070

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one (CID 10389701) is 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one is COc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2CO)ccc1O.
What is the InChIKey of 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one?
The InChIKey is ZYWKQKQEAVWKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)32-18-5-3-12(6-21(18)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)33-19/h2-10,23,25-29H,11H2,1H3.
What are the key properties of 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one?
5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one has a molecular weight of 464.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one is sourced from PubChem (CID 10389701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).