1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one

C35H45NO6 — CID 163099968

IUPAC1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
SMILESCNCC1CCCC(CC(O)CC(=O)CC(CCc2ccccc2)c2ccc(O)c(OC)c2)(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C35H45NO6/c1-36-23-25-9-6-16-35(21-25,28-13-15-31(39)33(41)19-28)22-30(38)20-29(37)17-26(11-10-24-7-4-3-5-8-24)27-12-14-32(40)34(18-27)42-2/h3-5,7-8,12-15,18-19,25-26,30,36,38-41H,6,9-11,16-17,20-23H2,1-2H3
InChIKeyDRCAFOOZBSTARK-UHFFFAOYSA-N
MW575.75 g/mol
LogP5.98
Rot. Bonds14

About 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one

1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one (PubChem CID 163099968) has the molecular formula C35H45NO6 and a molecular weight of 575.75 g/mol. Its IUPAC name is 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one.

Molecular Properties

Compound Name1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
PubChem CID163099968
Molecular FormulaC35H45NO6
Molecular Weight575.75 g/mol
Exact Mass575.32
IUPAC Name1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
SMILESCNCC1CCCC(CC(O)CC(=O)CC(CCc2ccccc2)c2ccc(O)c(OC)c2)(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C35H45NO6/c1-36-23-25-9-6-16-35(21-25,28-13-15-31(39)33(41)19-28)22-30(38)20-29(37)17-26(11-10-24-7-4-3-5-8-24)27-12-14-32(40)34(18-27)42-2/h3-5,7-8,12-15,18-19,25-26,30,36,38-41H,6,9-11,16-17,20-23H2,1-2H3
InChIKeyDRCAFOOZBSTARK-UHFFFAOYSA-N
XLogP5.98
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R,6R)-1-[(4aS,10aR)-7,8-dihydroxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
CID 162832531
(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one
CID 162837226
(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one
CID 163096364
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one
CID 162855603
(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[[(10S)-7-azaspiro[4.5]decan-10-yl]oxy]-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
CID 162983944
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
2-methoxy-4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]phenol
CID 63263171
2-methoxy-4-[1-(methylaminomethyl)cyclopropyl]phenol
CID 105425961
1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one
CID 162862810
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
[(benzylamino)-(4-hydroxy-3-methoxyphenyl)methyl]-(2-phenylethyl)phosphinic acid
CID 4898785
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 2870147

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one?
The IUPAC name of 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one (CID 163099968) is 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one.
What is the SMILES notation for 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one?
The canonical SMILES for 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one is CNCC1CCCC(CC(O)CC(=O)CC(CCc2ccccc2)c2ccc(O)c(OC)c2)(c2ccc(O)c(O)c2)C1.
What is the InChIKey of 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one?
The InChIKey is DRCAFOOZBSTARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO6/c1-36-23-25-9-6-16-35(21-25,28-13-15-31(39)33(41)19-28)22-30(38)20-29(37)17-26(11-10-24-7-4-3-5-8-24)27-12-14-32(40)34(18-27)42-2/h3-5,7-8,12-15,18-19,25-26,30,36,38-41H,6,9-11,16-17,20-23H2,1-2H3.
What are the key properties of 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one?
1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one has a molecular weight of 575.75 g/mol, XLogP of 5.98, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one is sourced from PubChem (CID 163099968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).