1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol

C21H26O8 — CID 162979657

IUPAC1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol
SMILESCOc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2O)cc(OC)c1O
InChIInChI=1S/C21H26O8/c1-26-13-7-11(8-14(27-2)19(13)24)16-17-10(5-12(9-22)18(16)23)6-15(28-3)20(25)21(17)29-4/h6-8,12,16,18,22-25H,5,9H2,1-4H3
InChIKeyGDBBKCKALIZFBE-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.79
Rot. Bonds6

About 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol

1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol (PubChem CID 162979657) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol.

Molecular Properties

Compound Name1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol
PubChem CID162979657
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol
SMILESCOc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2O)cc(OC)c1O
InChIInChI=1S/C21H26O8/c1-26-13-7-11(8-14(27-2)19(13)24)16-17-10(5-12(9-22)18(16)23)6-15(28-3)20(25)21(17)29-4/h6-8,12,16,18,22-25H,5,9H2,1-4H3
InChIKeyGDBBKCKALIZFBE-UHFFFAOYSA-N
XLogP1.79
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 14521038
(2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162871781
[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
CID 25137562
[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate
CID 10075429
(2R,3R,4S,5S,6R)-2-[[(1R,2S,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56681890
(2S,3R,4S,5S,6R)-2-[[(2R,3R,4R)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162985714
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98642927
8-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 23263984
[3-(hydroxymethyl)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
CID 72773069
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 42636908
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 42636907
[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102195324

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol?
The IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol (CID 162979657) is 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol.
What is the SMILES notation for 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol?
The canonical SMILES for 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol is COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2O)cc(OC)c1O.
What is the InChIKey of 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol?
The InChIKey is GDBBKCKALIZFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-26-13-7-11(8-14(27-2)19(13)24)16-17-10(5-12(9-22)18(16)23)6-15(28-3)20(25)21(17)29-4/h6-8,12,16,18,22-25H,5,9H2,1-4H3.
What are the key properties of 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol?
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol has a molecular weight of 406.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol is sourced from PubChem (CID 162979657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).