[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate

C18H22O4 — CID 69478159

IUPAC[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate
SMILESCC(=O)O[C@H](C=CC1CC(=O)CC1O)CCc1ccccc1
InChIInChI=1S/C18H22O4/c1-13(19)22-17(9-7-14-5-3-2-4-6-14)10-8-15-11-16(20)12-18(15)21/h2-6,8,10,15,17-18,21H,7,9,11-12H2,1H3/t15?,17-,18?/m0/s1
InChIKeyQMJDZVGMOKBRND-NXYGQSRBSA-N
MW302.37 g/mol
LogP2.45
Rot. Bonds6

About [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate

[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate (PubChem CID 69478159) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate
PubChem CID69478159
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate
SMILESCC(=O)O[C@H](C=CC1CC(=O)CC1O)CCc1ccccc1
InChIInChI=1S/C18H22O4/c1-13(19)22-17(9-7-14-5-3-2-4-6-14)10-8-15-11-16(20)12-18(15)21/h2-6,8,10,15,17-18,21H,7,9,11-12H2,1H3/t15?,17-,18?/m0/s1
InChIKeyQMJDZVGMOKBRND-NXYGQSRBSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate
CID 69251940
trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one
CID 90305551
[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 76651178
1-[(E)-1-phenylhex-4-en-3-yl]oxyethyl acetate
CID 11832226
[1-(benzenesulfonyl)-1,4-diphenylbutan-2-yl] acetate
CID 132604707
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
5-phenylpent-1-yn-3-yl acetate
CID 10035749
[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate
CID 100977078
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 57022432
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
CID 140517335

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate?
The IUPAC name of [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate (CID 69478159) is [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate is CC(=O)O[C@H](C=CC1CC(=O)CC1O)CCc1ccccc1.
What is the InChIKey of [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate?
The InChIKey is QMJDZVGMOKBRND-NXYGQSRBSA-N. The full InChI is InChI=1S/C18H22O4/c1-13(19)22-17(9-7-14-5-3-2-4-6-14)10-8-15-11-16(20)12-18(15)21/h2-6,8,10,15,17-18,21H,7,9,11-12H2,1H3/t15?,17-,18?/m0/s1.
What are the key properties of [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate?
[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate has a molecular weight of 302.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate is sourced from PubChem (CID 69478159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).