4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol

C21H26O6 — CID 146950417

IUPAC4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol
SMILESCOc1cc(CC2(O)CCC(c3ccc(O)c(OC)c3)C2CO)ccc1O
InChIInChI=1S/C21H26O6/c1-26-19-9-13(3-5-17(19)23)11-21(25)8-7-15(16(21)12-22)14-4-6-18(24)20(10-14)27-2/h3-6,9-10,15-16,22-25H,7-8,11-12H2,1-2H3
InChIKeyAIPSXMGLGCDLLD-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.57
Rot. Bonds6

About 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol

4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol (PubChem CID 146950417) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol
PubChem CID146950417
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol
SMILESCOc1cc(CC2(O)CCC(c3ccc(O)c(OC)c3)C2CO)ccc1O
InChIInChI=1S/C21H26O6/c1-26-19-9-13(3-5-17(19)23)11-21(25)8-7-15(16(21)12-22)14-4-6-18(24)20(10-14)27-2/h3-6,9-10,15-16,22-25H,7-8,11-12H2,1-2H3
InChIKeyAIPSXMGLGCDLLD-UHFFFAOYSA-N
XLogP2.57
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
CID 163037969
5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 586733
acetic acid;(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 91895482
5-[4-hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 14033810
4-[(2R,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
CID 162852737
5-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 592106
(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162911381
[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 102004562
(3S,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
CID 162989813
[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate
CID 162954810
(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
CID 14522837
4-[(1S,2R)-2-aminocyclohexyl]-2-methoxyphenol
CID 58785260

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol (CID 146950417) is 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol is COc1cc(CC2(O)CCC(c3ccc(O)c(OC)c3)C2CO)ccc1O.
What is the InChIKey of 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol?
The InChIKey is AIPSXMGLGCDLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-26-19-9-13(3-5-17(19)23)11-21(25)8-7-15(16(21)12-22)14-4-6-18(24)20(10-14)27-2/h3-6,9-10,15-16,22-25H,7-8,11-12H2,1-2H3.
What are the key properties of 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol?
4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol has a molecular weight of 374.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol is sourced from PubChem (CID 146950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).