4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol

C20H24O7 — CID 101110679

IUPAC4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol
SMILESCOc1cc(C2c3cc(O)c(OC)cc3C(O)C(CO)C2CO)ccc1O
InChIInChI=1S/C20H24O7/c1-26-17-5-10(3-4-15(17)23)19-11-6-16(24)18(27-2)7-12(11)20(25)14(9-22)13(19)8-21/h3-7,13-14,19-25H,8-9H2,1-2H3
InChIKeyWLKOOODHQNJAKB-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.51
Rot. Bonds5

About 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol

4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol (PubChem CID 101110679) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol
PubChem CID101110679
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol
SMILESCOc1cc(C2c3cc(O)c(OC)cc3C(O)C(CO)C2CO)ccc1O
InChIInChI=1S/C20H24O7/c1-26-17-5-10(3-4-15(17)23)19-11-6-16(24)18(27-2)7-12(11)20(25)14(9-22)13(19)8-21/h3-7,13-14,19-25H,8-9H2,1-2H3
InChIKeyWLKOOODHQNJAKB-UHFFFAOYSA-N
XLogP1.51
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 11631864
4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
CID 145288160
(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 129175910
8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 162927882
6,7-diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 78192297
(2R,3R,4S,5R)-2-[[(1R,2S,3S)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 129181999
(2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 14521043
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 15558740
17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol
CID 102421887
(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 129175902
(2R,3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53483794

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol (CID 101110679) is 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol is COc1cc(C2c3cc(O)c(OC)cc3C(O)C(CO)C2CO)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol?
The InChIKey is WLKOOODHQNJAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7/c1-26-17-5-10(3-4-15(17)23)19-11-6-16(24)18(27-2)7-12(11)20(25)14(9-22)13(19)8-21/h3-7,13-14,19-25H,8-9H2,1-2H3.
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol?
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol has a molecular weight of 376.41 g/mol, XLogP of 1.51, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol is sourced from PubChem (CID 101110679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).