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

C25H38O6 — CID 162826113

IUPAC[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
SMILESCCCCC[C@@H](C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O)OC(C)=O
InChIInChI=1S/C25H38O6/c1-4-5-6-11-22(29-18(2)26)17-23(30-19(3)27)14-12-20-13-15-24(28)25(16-20)31-21-9-7-8-10-21/h13,15-16,21-23,28H,4-12,14,17H2,1-3H3/t22-,23+/m0/s1
InChIKeyRRASSSYPNJIGQN-XZOQPEGZSA-N
MW434.57 g/mol
LogP5.48
Rot. Bonds13

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

[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate (PubChem CID 162826113) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
PubChem CID162826113
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
SMILESCCCCC[C@@H](C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O)OC(C)=O
InChIInChI=1S/C25H38O6/c1-4-5-6-11-22(29-18(2)26)17-23(30-19(3)27)14-12-20-13-15-24(28)25(16-20)31-21-9-7-8-10-21/h13,15-16,21-23,28H,4-12,14,17H2,1-3H3/t22-,23+/m0/s1
InChIKeyRRASSSYPNJIGQN-XZOQPEGZSA-N
XLogP5.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(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
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(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-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
[(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate
CID 163101618
(3R,5R)-3,5-diacetyloxyhexacosanoic acid
CID 102203179
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate?
The IUPAC name of [(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate (CID 162826113) is [(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate.
What is the SMILES notation for [(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate?
The canonical SMILES for [(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate is CCCCC[C@@H](C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate?
The InChIKey is RRASSSYPNJIGQN-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H38O6/c1-4-5-6-11-22(29-18(2)26)17-23(30-19(3)27)14-12-20-13-15-24(28)25(16-20)31-21-9-7-8-10-21/h13,15-16,21-23,28H,4-12,14,17H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of [(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate?
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate has a molecular weight of 434.57 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate is sourced from PubChem (CID 162826113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).