6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one

C31H39NO6 — CID 162792137

IUPAC6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCOc1cc(CCC(=O)CC(O)C(Cc2cc[nH]c2)Cc2ccc(O)c(OC3CCCCC3)c2)ccc1O
InChIInChI=1S/C31H39NO6/c1-37-30-17-21(8-11-27(30)34)7-10-25(33)19-29(36)24(16-23-13-14-32-20-23)15-22-9-12-28(35)31(18-22)38-26-5-3-2-4-6-26/h8-9,11-14,17-18,20,24,26,29,32,34-36H,2-7,10,15-16,19H2,1H3
InChIKeyOVMGWPOMOZCAHA-UHFFFAOYSA-N
MW521.65 g/mol
LogP5.50
Rot. Bonds13

About 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one

6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 162792137) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

Compound Name6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
PubChem CID162792137
Molecular FormulaC31H39NO6
Molecular Weight521.65 g/mol
Exact Mass521.28
IUPAC Name6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
SMILESCOc1cc(CCC(=O)CC(O)C(Cc2cc[nH]c2)Cc2ccc(O)c(OC3CCCCC3)c2)ccc1O
InChIInChI=1S/C31H39NO6/c1-37-30-17-21(8-11-27(30)34)7-10-25(33)19-29(36)24(16-23-13-14-32-20-23)15-22-9-12-28(35)31(18-22)38-26-5-3-2-4-6-26/h8-9,11-14,17-18,20,24,26,29,32,34-36H,2-7,10,15-16,19H2,1H3
InChIKeyOVMGWPOMOZCAHA-UHFFFAOYSA-N
XLogP5.50
TPSA112.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162912435
1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 163064611
1-(3-cyclopentyloxy-4-hydroxyphenyl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162986960
6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 163085327
(2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
CID 163024753
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
CID 163085446
[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]butyl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 57393829
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
[1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate
CID 162831949

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The IUPAC name of 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one (CID 162792137) is 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one.
What is the SMILES notation for 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The canonical SMILES for 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one is COc1cc(CCC(=O)CC(O)C(Cc2cc[nH]c2)Cc2ccc(O)c(OC3CCCCC3)c2)ccc1O.
What is the InChIKey of 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
The InChIKey is OVMGWPOMOZCAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO6/c1-37-30-17-21(8-11-27(30)34)7-10-25(33)19-29(36)24(16-23-13-14-32-20-23)15-22-9-12-28(35)31(18-22)38-26-5-3-2-4-6-26/h8-9,11-14,17-18,20,24,26,29,32,34-36H,2-7,10,15-16,19H2,1H3.
What are the key properties of 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one?
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 521.65 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162792137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).