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

C26H28O8 — CID 171353110

IUPAC4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H]2Oc3cc(CCc4ccc(O)cc4)cc(OC)c3O[C@H]2CO)cc(OC)c1O
InChIInChI=1S/C26H28O8/c1-30-19-12-17(13-20(31-2)24(19)29)25-23(14-27)34-26-21(32-3)10-16(11-22(26)33-25)5-4-15-6-8-18(28)9-7-15/h6-13,23,25,27-29H,4-5,14H2,1-3H3/t23-,25-/m0/s1
InChIKeyIDLYUUYZBUSBLJ-ZCYQVOJMSA-N
MW468.50 g/mol
LogP3.78
Rot. Bonds8

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

4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol (PubChem CID 171353110) has the molecular formula C26H28O8 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
PubChem CID171353110
Molecular FormulaC26H28O8
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Name4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H]2Oc3cc(CCc4ccc(O)cc4)cc(OC)c3O[C@H]2CO)cc(OC)c1O
InChIInChI=1S/C26H28O8/c1-30-19-12-17(13-20(31-2)24(19)29)25-23(14-27)34-26-21(32-3)10-16(11-22(26)33-25)5-4-15-6-8-18(28)9-7-15/h6-13,23,25,27-29H,4-5,14H2,1-3H3/t23-,25-/m0/s1
InChIKeyIDLYUUYZBUSBLJ-ZCYQVOJMSA-N
XLogP3.78
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol with MolForge

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Related Compounds

4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
CID 91164341
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
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
methyl (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 11485689
(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
(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
(2R,3S)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162921886
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol?
The IUPAC name of 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) is 4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol is COc1cc([C@@H]2Oc3cc(CCc4ccc(O)cc4)cc(OC)c3O[C@H]2CO)cc(OC)c1O.
What is the InChIKey of 4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol?
The InChIKey is IDLYUUYZBUSBLJ-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H28O8/c1-30-19-12-17(13-20(31-2)24(19)29)25-23(14-27)34-26-21(32-3)10-16(11-22(26)33-25)5-4-15-6-8-18(28)9-7-15/h6-13,23,25,27-29H,4-5,14H2,1-3H3/t23-,25-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol?
4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol has a molecular weight of 468.50 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-(hydroxymethyl)-7-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol is sourced from PubChem (CID 171353110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).