[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate

C24H38O6 — CID 163024108

IUPAC[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
SMILESCCC[C@H](CO)C[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O
InChIInChI=1S/C24H38O6/c1-3-6-19(16-25)13-20(27)15-22(29-17(2)26)11-9-18-10-12-23(28)24(14-18)30-21-7-4-5-8-21/h10,12,14,19-22,25,27-28H,3-9,11,13,15-16H2,1-2H3/t19-,20-,22+/m0/s1
InChIKeyIMARHDCXFVQFGB-JAXLGGSGSA-N
MW422.56 g/mol
LogP4.13
Rot. Bonds13

About [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate

[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate (PubChem CID 163024108) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
PubChem CID163024108
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
SMILESCCC[C@H](CO)C[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O
InChIInChI=1S/C24H38O6/c1-3-6-19(16-25)13-20(27)15-22(29-17(2)26)11-9-18-10-12-23(28)24(14-18)30-21-7-4-5-8-21/h10,12,14,19-22,25,27-28H,3-9,11,13,15-16H2,1-2H3/t19-,20-,22+/m0/s1
InChIKeyIMARHDCXFVQFGB-JAXLGGSGSA-N
XLogP4.13
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[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
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
(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
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
CID 162931201
[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate
CID 163047992
[(1R,3R)-1-[(2S,4aR,8S,8aS)-8-[(N'-methylcarbamimidoyl)amino]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
CID 163045088
[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
CID 163054103

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate?
The IUPAC name of [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate (CID 163024108) is [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate.
What is the SMILES notation for [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate?
The canonical SMILES for [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate is CCC[C@H](CO)C[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O.
What is the InChIKey of [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate?
The InChIKey is IMARHDCXFVQFGB-JAXLGGSGSA-N. The full InChI is InChI=1S/C24H38O6/c1-3-6-19(16-25)13-20(27)15-22(29-17(2)26)11-9-18-10-12-23(28)24(14-18)30-21-7-4-5-8-21/h10,12,14,19-22,25,27-28H,3-9,11,13,15-16H2,1-2H3/t19-,20-,22+/m0/s1.
What are the key properties of [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate?
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate has a molecular weight of 422.56 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate is sourced from PubChem (CID 163024108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).