4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol

C24H22O8 — CID 102202359

IUPAC4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3c(c(OC)c(OC)c4c3oc3ccccc34)O[C@H]2CO)ccc1O
InChIInChI=1S/C24H22O8/c1-27-16-10-12(8-9-14(16)26)19-17(11-25)31-24-22(29-3)20(28-2)18-13-6-4-5-7-15(13)30-21(18)23(24)32-19/h4-10,17,19,25-26H,11H2,1-3H3/t17-,19+/m0/s1
InChIKeySGJYPKKJGHMZAM-PKOBYXMFSA-N
MW438.43 g/mol
LogP4.19
Rot. Bonds5

About 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol

4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol (PubChem CID 102202359) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol
PubChem CID102202359
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Name4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3c(c(OC)c(OC)c4c3oc3ccccc34)O[C@H]2CO)ccc1O
InChIInChI=1S/C24H22O8/c1-27-16-10-12(8-9-14(16)26)19-17(11-25)31-24-22(29-3)20(28-2)18-13-6-4-5-7-15(13)30-21(18)23(24)32-19/h4-10,17,19,25-26H,11H2,1-3H3/t17-,19+/m0/s1
InChIKeySGJYPKKJGHMZAM-PKOBYXMFSA-N
XLogP4.19
TPSA99.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one;xanthen-9-one
CID 70183638
(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
(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
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]xanthen-11-one
CID 10046908
(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
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CID 102508666
(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
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-phenyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 10670365
(2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 163068321
(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol (CID 102202359) is 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol is COc1cc([C@H]2Oc3c(c(OC)c(OC)c4c3oc3ccccc34)O[C@H]2CO)ccc1O.
What is the InChIKey of 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol?
The InChIKey is SGJYPKKJGHMZAM-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H22O8/c1-27-16-10-12(8-9-14(16)26)19-17(11-25)31-24-22(29-3)20(28-2)18-13-6-4-5-7-15(13)30-21(18)23(24)32-19/h4-10,17,19,25-26H,11H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol?
4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol has a molecular weight of 438.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-(hydroxymethyl)-5,6-dimethoxy-2,3-dihydro-[1]benzofuro[3,2-h][1,4]benzodioxin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 102202359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).