[(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate

C30H37NO6 — CID 162840530

IUPAC[(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate
SMILESCCCC[C@H](Cc1cc[nH]c1)[C@H](CC(=O)CCc1ccc(Oc2cccc(O)c2)c(OC)c1)OC(C)=O
InChIInChI=1S/C30H37NO6/c1-4-5-7-24(16-23-14-15-31-20-23)29(36-21(2)32)19-26(34)12-10-22-11-13-28(30(17-22)35-3)37-27-9-6-8-25(33)18-27/h6,8-9,11,13-15,17-18,20,24,29,31,33H,4-5,7,10,12,16,19H2,1-3H3/t24-,29+/m1/s1
InChIKeyAETIDWJGVQMHEE-GIGWZHCTSA-N
MW507.63 g/mol
LogP6.39
Rot. Bonds15

About [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate

[(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate (PubChem CID 162840530) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate
PubChem CID162840530
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name[(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate
SMILESCCCC[C@H](Cc1cc[nH]c1)[C@H](CC(=O)CCc1ccc(Oc2cccc(O)c2)c(OC)c1)OC(C)=O
InChIInChI=1S/C30H37NO6/c1-4-5-7-24(16-23-14-15-31-20-23)29(36-21(2)32)19-26(34)12-10-22-11-13-28(30(17-22)35-3)37-27-9-6-8-25(33)18-27/h6,8-9,11,13-15,17-18,20,24,29,31,33H,4-5,7,10,12,16,19H2,1-3H3/t24-,29+/m1/s1
InChIKeyAETIDWJGVQMHEE-GIGWZHCTSA-N
XLogP6.39
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate
CID 163127030
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162792137
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
CID 163102221
(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
[1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate
CID 162831949
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
CID 163099034
1-[3-(4-ethyl-2-methoxyphenoxy)phenyl]ethanone
CID 107665209
(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one
CID 162834669
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717

Frequently Asked Questions

What is the IUPAC name of [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate?
The IUPAC name of [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate (CID 162840530) is [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate.
What is the SMILES notation for [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate?
The canonical SMILES for [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate is CCCC[C@H](Cc1cc[nH]c1)[C@H](CC(=O)CCc1ccc(Oc2cccc(O)c2)c(OC)c1)OC(C)=O.
What is the InChIKey of [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate?
The InChIKey is AETIDWJGVQMHEE-GIGWZHCTSA-N. The full InChI is InChI=1S/C30H37NO6/c1-4-5-7-24(16-23-14-15-31-20-23)29(36-21(2)32)19-26(34)12-10-22-11-13-28(30(17-22)35-3)37-27-9-6-8-25(33)18-27/h6,8-9,11,13-15,17-18,20,24,29,31,33H,4-5,7,10,12,16,19H2,1-3H3/t24-,29+/m1/s1.
What are the key properties of [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate?
[(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate has a molecular weight of 507.63 g/mol, XLogP of 6.39, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R)-1-[4-(3-hydroxyphenoxy)-3-methoxyphenyl]-3-oxo-6-(1H-pyrrol-3-ylmethyl)decan-5-yl] acetate is sourced from PubChem (CID 162840530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).