methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate

C23H26O9 — CID 162877683

IUPACmethyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(O)c(OC)c2C(c2cc(OC)c(O)c(OC)c2)C1CO
InChIInChI=1S/C23H26O9/c1-28-15-8-12(9-16(29-2)20(15)25)18-14(10-24)13(23(27)32-5)6-11-7-17(30-3)21(26)22(31-4)19(11)18/h6-9,14,18,24-26H,10H2,1-5H3
InChIKeyFEBCHZLGVMTRAM-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.44
Rot. Bonds7

About methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate

methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 162877683) has the molecular formula C23H26O9 and a molecular weight of 446.45 g/mol. Its IUPAC name is methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
PubChem CID162877683
Molecular FormulaC23H26O9
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Namemethyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(O)c(OC)c2C(c2cc(OC)c(O)c(OC)c2)C1CO
InChIInChI=1S/C23H26O9/c1-28-15-8-12(9-16(29-2)20(15)25)18-14(10-24)13(23(27)32-5)6-11-7-17(30-3)21(26)22(31-4)19(11)18/h6-9,14,18,24-26H,10H2,1-5H3
InChIKeyFEBCHZLGVMTRAM-UHFFFAOYSA-N
XLogP2.44
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
CID 102228908
(1R,2S)-1-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
CID 134848904
dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate
CID 25137109
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol
CID 162979657
3-(hydroxymethyl)-4,6-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-ol
CID 91220103
[(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
(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
(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
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate (CID 162877683) is methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate is COC(=O)C1=Cc2cc(OC)c(O)c(OC)c2C(c2cc(OC)c(O)c(OC)c2)C1CO.
What is the InChIKey of methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is FEBCHZLGVMTRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O9/c1-28-15-8-12(9-16(29-2)20(15)25)18-14(10-24)13(23(27)32-5)6-11-7-17(30-3)21(26)22(31-4)19(11)18/h6-9,14,18,24-26H,10H2,1-5H3.
What are the key properties of methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate?
methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 446.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 162877683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).