4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol

C27H30O8 — CID 91164341

IUPAC4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
SMILESCOc1ccc(CCc2cc(OC)c3c(c2)OC(c2cc(OC)c(O)c(OC)c2)C(CO)O3)cc1
InChIInChI=1S/C27H30O8/c1-30-19-9-7-16(8-10-19)5-6-17-11-22(33-4)27-23(12-17)34-26(24(15-28)35-27)18-13-20(31-2)25(29)21(14-18)32-3/h7-14,24,26,28-29H,5-6,15H2,1-4H3
InChIKeySPZSVQMZSYYYEO-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.09
Rot. Bonds9

About 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol

4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol (PubChem CID 91164341) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
PubChem CID91164341
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Name4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
SMILESCOc1ccc(CCc2cc(OC)c3c(c2)OC(c2cc(OC)c(O)c(OC)c2)C(CO)O3)cc1
InChIInChI=1S/C27H30O8/c1-30-19-9-7-16(8-10-19)5-6-17-11-22(33-4)27-23(12-17)34-26(24(15-28)35-27)18-13-20(31-2)25(29)21(14-18)32-3/h7-14,24,26,28-29H,5-6,15H2,1-4H3
InChIKeySPZSVQMZSYYYEO-UHFFFAOYSA-N
XLogP4.09
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
CID 171353110
2-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867621
methyl (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 11485689
(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
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
(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
(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-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one
CID 15981462
3-(hydroxymethyl)-4,6-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-ol
CID 91220103
2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163035854
methyl 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 175081115
(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 163006657

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol (CID 91164341) is 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol is COc1ccc(CCc2cc(OC)c3c(c2)OC(c2cc(OC)c(O)c(OC)c2)C(CO)O3)cc1.
What is the InChIKey of 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol?
The InChIKey is SPZSVQMZSYYYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O8/c1-30-19-9-7-16(8-10-19)5-6-17-11-22(33-4)27-23(12-17)34-26(24(15-28)35-27)18-13-20(31-2)25(29)21(14-18)32-3/h7-14,24,26,28-29H,5-6,15H2,1-4H3.
What are the key properties of 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol?
4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol has a molecular weight of 482.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol is sourced from PubChem (CID 91164341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).