3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one

C26H36O6 — CID 163102634

IUPAC3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one
SMILESCOc1cc(CCC(O)CC(=O)C(CCC(C)C)Cc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C26H36O6/c1-17(2)5-9-20(13-19-8-12-23(29)26(15-19)32-4)24(30)16-21(27)10-6-18-7-11-22(28)25(14-18)31-3/h7-8,11-12,14-15,17,20-21,27-29H,5-6,9-10,13,16H2,1-4H3
InChIKeyOAXKBHYKWDVCBD-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.66
Rot. Bonds13

About 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one

3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one (PubChem CID 163102634) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one
PubChem CID163102634
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one
SMILESCOc1cc(CCC(O)CC(=O)C(CCC(C)C)Cc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C26H36O6/c1-17(2)5-9-20(13-19-8-12-23(29)26(15-19)32-4)24(30)16-21(27)10-6-18-7-11-22(28)25(14-18)31-3/h7-8,11-12,14-15,17,20-21,27-29H,5-6,9-10,13,16H2,1-4H3
InChIKeyOAXKBHYKWDVCBD-UHFFFAOYSA-N
XLogP4.66
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one with MolForge

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Related Compounds

methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
4-(2-hydroxy-4-methylpentyl)-2-methoxyphenol
CID 139528685
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580
methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 144758132
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one
CID 163096364
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one?
The IUPAC name of 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one (CID 163102634) is 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one.
What is the SMILES notation for 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one?
The canonical SMILES for 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one is COc1cc(CCC(O)CC(=O)C(CCC(C)C)Cc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one?
The InChIKey is OAXKBHYKWDVCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-17(2)5-9-20(13-19-8-12-23(29)26(15-19)32-4)24(30)16-21(27)10-6-18-7-11-22(28)25(14-18)31-3/h7-8,11-12,14-15,17,20-21,27-29H,5-6,9-10,13,16H2,1-4H3.
What are the key properties of 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one?
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one has a molecular weight of 444.57 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one is sourced from PubChem (CID 163102634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).