[(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate

C26H40O6 — CID 163101618

IUPAC[(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate
SMILESCCC[C@H](CO)[C@@H]1CC[C@](CCc2ccc(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O
InChIInChI=1S/C26H40O6/c1-3-6-20(17-27)22-12-14-26(16-24(22)30,32-18(2)28)13-11-19-9-10-23(29)25(15-19)31-21-7-4-5-8-21/h9-10,15,20-22,24,27,29-30H,3-8,11-14,16-17H2,1-2H3/t20-,22+,24-,26+/m1/s1
InChIKeyVOEHSOIBDDULQV-HSQQEVOMSA-N
MW448.60 g/mol
LogP4.52
Rot. Bonds10

About [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate

[(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate (PubChem CID 163101618) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate
PubChem CID163101618
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate
SMILESCCC[C@H](CO)[C@@H]1CC[C@](CCc2ccc(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O
InChIInChI=1S/C26H40O6/c1-3-6-20(17-27)22-12-14-26(16-24(22)30,32-18(2)28)13-11-19-9-10-23(29)25(15-19)31-21-7-4-5-8-21/h9-10,15,20-22,24,27,29-30H,3-8,11-14,16-17H2,1-2H3/t20-,22+,24-,26+/m1/s1
InChIKeyVOEHSOIBDDULQV-HSQQEVOMSA-N
XLogP4.52
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,3R,4R)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-(7-hydroxyheptyl)cyclohexyl] acetate
CID 163082243
[3-hydroxy-4-(6-hydroxyhexyl)-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]cyclohexyl] acetate
CID 162933277
[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate
CID 163084995
[(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
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
CID 162931201
2-(3,3-dimethylcyclopentyl)oxy-4-(hydroxymethyl)phenol
CID 117345058
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate?
The IUPAC name of [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate (CID 163101618) is [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate.
What is the SMILES notation for [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate?
The canonical SMILES for [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate is CCC[C@H](CO)[C@@H]1CC[C@](CCc2ccc(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O.
What is the InChIKey of [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate?
The InChIKey is VOEHSOIBDDULQV-HSQQEVOMSA-N. The full InChI is InChI=1S/C26H40O6/c1-3-6-20(17-27)22-12-14-26(16-24(22)30,32-18(2)28)13-11-19-9-10-23(29)25(15-19)31-21-7-4-5-8-21/h9-10,15,20-22,24,27,29-30H,3-8,11-14,16-17H2,1-2H3/t20-,22+,24-,26+/m1/s1.
What are the key properties of [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate?
[(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate has a molecular weight of 448.60 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-1-[2-(3-cyclopentyloxy-4-hydroxyphenyl)ethyl]-3-hydroxy-4-[(2S)-1-hydroxypentan-2-yl]cyclohexyl] acetate is sourced from PubChem (CID 163101618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).