[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate

C23H36O5 — CID 162936966

IUPAC[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
SMILESCCCCC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O
InChIInChI=1S/C23H36O5/c1-3-4-5-8-19(25)16-21(27-17(2)24)13-11-18-12-14-22(26)23(15-18)28-20-9-6-7-10-20/h12,14-15,19-21,25-26H,3-11,13,16H2,1-2H3/t19-,21+/m0/s1
InChIKeyMMXYMRDNQQZEMH-PZJWPPBQSA-N
MW392.54 g/mol
LogP4.91
Rot. Bonds12

About [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate

[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate (PubChem CID 162936966) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
PubChem CID162936966
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
SMILESCCCCC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O
InChIInChI=1S/C23H36O5/c1-3-4-5-8-19(25)16-21(27-17(2)24)13-11-18-12-14-22(26)23(15-18)28-20-9-6-7-10-20/h12,14-15,19-21,25-26H,3-11,13,16H2,1-2H3/t19-,21+/m0/s1
InChIKeyMMXYMRDNQQZEMH-PZJWPPBQSA-N
XLogP4.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate
CID 163047992
[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
CID 163054103
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
4-[(5R)-5-hydroxy-3-pyrrolidin-1-yldodecyl]-2-methoxyphenol
CID 71103181
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate?
The IUPAC name of [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate (CID 162936966) is [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate?
The canonical SMILES for [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate is CCCCC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O.
What is the InChIKey of [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate?
The InChIKey is MMXYMRDNQQZEMH-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H36O5/c1-3-4-5-8-19(25)16-21(27-17(2)24)13-11-18-12-14-22(26)23(15-18)28-20-9-6-7-10-20/h12,14-15,19-21,25-26H,3-11,13,16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate?
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate has a molecular weight of 392.54 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate is sourced from PubChem (CID 162936966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).