[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate

C24H36O6 — CID 163026614

IUPAC[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
SMILESCOc1cc(CC[C@H](C[C@@H](OC(C)=O)C2CCCCCCC2)OC(C)=O)ccc1O
InChIInChI=1S/C24H36O6/c1-17(25)29-21(13-11-19-12-14-22(27)24(15-19)28-3)16-23(30-18(2)26)20-9-7-5-4-6-8-10-20/h12,14-15,20-21,23,27H,4-11,13,16H2,1-3H3/t21-,23-/m1/s1
InChIKeyLTROEBZFOSNZKT-FYYLOGMGSA-N
MW420.55 g/mol
LogP4.95
Rot. Bonds9

About [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate (PubChem CID 163026614) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
PubChem CID163026614
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
SMILESCOc1cc(CC[C@H](C[C@@H](OC(C)=O)C2CCCCCCC2)OC(C)=O)ccc1O
InChIInChI=1S/C24H36O6/c1-17(25)29-21(13-11-19-12-14-22(27)24(15-19)28-3)16-23(30-18(2)26)20-9-7-5-4-6-8-10-20/h12,14-15,20-21,23,27H,4-11,13,16H2,1-3H3/t21-,23-/m1/s1
InChIKeyLTROEBZFOSNZKT-FYYLOGMGSA-N
XLogP4.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate
CID 163070521
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate
CID 163019091
[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
CID 163082306
[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 162794864
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606
2-cyclohexyl-2-(ethylsulfonylamino)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 59942467
[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate
CID 162793654

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate?
The IUPAC name of [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate (CID 163026614) is [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate.
What is the SMILES notation for [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate?
The canonical SMILES for [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate is COc1cc(CC[C@H](C[C@@H](OC(C)=O)C2CCCCCCC2)OC(C)=O)ccc1O.
What is the InChIKey of [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate?
The InChIKey is LTROEBZFOSNZKT-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H36O6/c1-17(25)29-21(13-11-19-12-14-22(27)24(15-19)28-3)16-23(30-18(2)26)20-9-7-5-4-6-8-10-20/h12,14-15,20-21,23,27H,4-11,13,16H2,1-3H3/t21-,23-/m1/s1.
What are the key properties of [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate?
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate has a molecular weight of 420.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate is sourced from PubChem (CID 163026614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).