3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

C26H22O8 — CID 162940614

IUPAC3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCOc1ccc(-c2coc3c4c(ccc3c2=O)OC(c2ccc(O)c(OC)c2)C(CO)O4)cc1
InChIInChI=1S/C26H22O8/c1-30-16-6-3-14(4-7-16)18-13-32-25-17(23(18)29)8-10-20-26(25)34-22(12-27)24(33-20)15-5-9-19(28)21(11-15)31-2/h3-11,13,22,24,27-28H,12H2,1-2H3
InChIKeyNFUKIMCQLPSQOZ-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.06
Rot. Bonds5

About 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (PubChem CID 162940614) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
PubChem CID162940614
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCOc1ccc(-c2coc3c4c(ccc3c2=O)OC(c2ccc(O)c(OC)c2)C(CO)O4)cc1
InChIInChI=1S/C26H22O8/c1-30-16-6-3-14(4-7-16)18-13-32-25-17(23(18)29)8-10-20-26(25)34-22(12-27)24(33-20)15-5-9-19(28)21(11-15)31-2/h3-11,13,22,24,27-28H,12H2,1-2H3
InChIKeyNFUKIMCQLPSQOZ-UHFFFAOYSA-N
XLogP4.06
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 14058039
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 10670365
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 102508666
(2S,3R)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-10-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162915863
methyl (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 11485689
methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 175081115
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795
3-(4-fluorophenyl)-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 110207416
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one
CID 10046908
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 163047097
3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one
CID 146270559
(2R)-3,5-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-methoxy-2,3-dihydrochromen-4-one
CID 145053407

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (CID 162940614) is 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is COc1ccc(-c2coc3c4c(ccc3c2=O)OC(c2ccc(O)c(OC)c2)C(CO)O4)cc1.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The InChIKey is NFUKIMCQLPSQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8/c1-30-16-6-3-14(4-7-16)18-13-32-25-17(23(18)29)8-10-20-26(25)34-22(12-27)24(33-20)15-5-9-19(28)21(11-15)31-2/h3-11,13,22,24,27-28H,12H2,1-2H3.
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one has a molecular weight of 462.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is sourced from PubChem (CID 162940614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).