3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

C27H24O10 — CID 14058039

IUPAC3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCOc1ccc(-c2coc3c4c(ccc3c2=O)OC(c2cc(OC)c(O)c(OC)c2)C(CO)O4)cc1O
InChIInChI=1S/C27H24O10/c1-32-18-6-4-13(8-17(18)29)16-12-35-26-15(23(16)30)5-7-19-27(26)37-22(11-28)25(36-19)14-9-20(33-2)24(31)21(10-14)34-3/h4-10,12,22,25,28-29,31H,11H2,1-3H3
InChIKeyUPSCQGRPLMYDDE-UHFFFAOYSA-N
MW508.48 g/mol
LogP3.77
Rot. Bonds6

About 3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (PubChem CID 14058039) has the molecular formula C27H24O10 and a molecular weight of 508.48 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
PubChem CID14058039
Molecular FormulaC27H24O10
Molecular Weight508.48 g/mol
Exact Mass508.14
IUPAC Name3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCOc1ccc(-c2coc3c4c(ccc3c2=O)OC(c2cc(OC)c(O)c(OC)c2)C(CO)O4)cc1O
InChIInChI=1S/C27H24O10/c1-32-18-6-4-13(8-17(18)29)16-12-35-26-15(23(16)30)5-7-19-27(26)37-22(11-28)25(36-19)14-9-20(33-2)24(31)21(10-14)34-3/h4-10,12,22,25,28-29,31H,11H2,1-3H3
InChIKeyUPSCQGRPLMYDDE-UHFFFAOYSA-N
XLogP3.77
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 162940614
(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
(10R)-10-(3-hydroxy-4-methoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 124874022
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 10670365
(10R)-3-(4-hydroxyphenyl)-10-(3-methoxy-4-phenylmethoxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 97488105
(2S,3S)-6-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 50940759
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one
CID 44514220
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one
CID 44514221
3-(4-fluorophenyl)-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 110207416
5-[(E)-2-[(2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol
CID 11070428
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 102508666
3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 125038412

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The IUPAC name of 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) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is COc1ccc(-c2coc3c4c(ccc3c2=O)OC(c2cc(OC)c(O)c(OC)c2)C(CO)O4)cc1O.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The InChIKey is UPSCQGRPLMYDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O10/c1-32-18-6-4-13(8-17(18)29)16-12-35-26-15(23(16)30)5-7-19-27(26)37-22(11-28)25(36-19)14-9-20(33-2)24(31)21(10-14)34-3/h4-10,12,22,25,28-29,31H,11H2,1-3H3.
What are the key properties of 3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one has a molecular weight of 508.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is sourced from PubChem (CID 14058039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).