(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione

C31H36O6 — CID 163099034

IUPAC(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
SMILESCOc1cc(CCC(=O)CC(=O)CCC[C@H](CCc2cccc(O)c2)Cc2cccc(O)c2)ccc1O
InChIInChI=1S/C31H36O6/c1-37-31-20-24(14-16-30(31)36)13-15-29(35)21-28(34)10-2-5-22(17-25-7-4-9-27(33)19-25)11-12-23-6-3-8-26(32)18-23/h3-4,6-9,14,16,18-20,22,32-33,36H,2,5,10-13,15,17,21H2,1H3/t22-/m1/s1
InChIKeyOUSYVPYGJVGWBZ-JOCHJYFZSA-N
MW504.62 g/mol
LogP5.93
Rot. Bonds15

About (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione

(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione (PubChem CID 163099034) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione.

Molecular Properties

Compound Name(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
PubChem CID163099034
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
SMILESCOc1cc(CCC(=O)CC(=O)CCC[C@H](CCc2cccc(O)c2)Cc2cccc(O)c2)ccc1O
InChIInChI=1S/C31H36O6/c1-37-31-20-24(14-16-30(31)36)13-15-29(35)21-28(34)10-2-5-22(17-25-7-4-9-27(33)19-25)11-12-23-6-3-8-26(32)18-23/h3-4,6-9,14,16,18-20,22,32-33,36H,2,5,10-13,15,17,21H2,1H3/t22-/m1/s1
InChIKeyOUSYVPYGJVGWBZ-JOCHJYFZSA-N
XLogP5.93
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione with MolForge

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Related Compounds

6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
CID 175936648
CID 175936648
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 144758132
2-cyclohexyl-1-[10-(4-hydroxy-3-methoxyphenyl)-6,8-dioxodecan-2-yl]guanidine
CID 162833650

Frequently Asked Questions

What is the IUPAC name of (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione?
The IUPAC name of (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione (CID 163099034) is (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione.
What is the SMILES notation for (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione?
The canonical SMILES for (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione is COc1cc(CCC(=O)CC(=O)CCC[C@H](CCc2cccc(O)c2)Cc2cccc(O)c2)ccc1O.
What is the InChIKey of (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione?
The InChIKey is OUSYVPYGJVGWBZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H36O6/c1-37-31-20-24(14-16-30(31)36)13-15-29(35)21-28(34)10-2-5-22(17-25-7-4-9-27(33)19-25)11-12-23-6-3-8-26(32)18-23/h3-4,6-9,14,16,18-20,22,32-33,36H,2,5,10-13,15,17,21H2,1H3/t22-/m1/s1.
What are the key properties of (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione?
(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione has a molecular weight of 504.62 g/mol, XLogP of 5.93, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione is sourced from PubChem (CID 163099034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).