[(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate

C20H28O4 — CID 67427471

IUPAC[(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate
SMILESCC[C@H]1C(=O)C[C@@H](O)[C@@H]1CC[C@H](CCc1ccccc1)OC(C)=O
InChIInChI=1S/C20H28O4/c1-3-17-18(20(23)13-19(17)22)12-11-16(24-14(2)21)10-9-15-7-5-4-6-8-15/h4-8,16-18,20,23H,3,9-13H2,1-2H3/t16-,17+,18+,20+/m0/s1
InChIKeyKMIITGIUDZDWGS-JRBPQWBISA-N
MW332.44 g/mol
LogP3.31
Rot. Bonds8

About [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate

[(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate (PubChem CID 67427471) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate
PubChem CID67427471
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate
SMILESCC[C@H]1C(=O)C[C@@H](O)[C@@H]1CC[C@H](CCc1ccccc1)OC(C)=O
InChIInChI=1S/C20H28O4/c1-3-17-18(20(23)13-19(17)22)12-11-16(24-14(2)21)10-9-15-7-5-4-6-8-15/h4-8,16-18,20,23H,3,9-13H2,1-2H3/t16-,17+,18+,20+/m0/s1
InChIKeyKMIITGIUDZDWGS-JRBPQWBISA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate?
The IUPAC name of [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate (CID 67427471) is [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate.
What is the SMILES notation for [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate?
The canonical SMILES for [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate is CC[C@H]1C(=O)C[C@@H](O)[C@@H]1CC[C@H](CCc1ccccc1)OC(C)=O.
What is the InChIKey of [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate?
The InChIKey is KMIITGIUDZDWGS-JRBPQWBISA-N. The full InChI is InChI=1S/C20H28O4/c1-3-17-18(20(23)13-19(17)22)12-11-16(24-14(2)21)10-9-15-7-5-4-6-8-15/h4-8,16-18,20,23H,3,9-13H2,1-2H3/t16-,17+,18+,20+/m0/s1.
What are the key properties of [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate?
[(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate has a molecular weight of 332.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate is sourced from PubChem (CID 67427471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).