[1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate

C25H28O5 — CID 140517330

IUPAC[1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
SMILESCC(=O)OC1(Cc2ccccc2)C(=O)CC(O)C1/C(O)=C/CCCc1ccccc1
InChIInChI=1S/C25H28O5/c1-18(26)30-25(17-20-13-6-3-7-14-20)23(29)16-22(28)24(25)21(27)15-9-8-12-19-10-4-2-5-11-19/h2-7,10-11,13-15,22,24,27-28H,8-9,12,16-17H2,1H3/b21-15-
InChIKeyJIPRDDSMMKPWJJ-QNGOZBTKSA-N
MW408.49 g/mol
LogP3.95
Rot. Bonds8

About [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate

[1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate (PubChem CID 140517330) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate.

Molecular Properties

Compound Name[1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
PubChem CID140517330
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name[1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
SMILESCC(=O)OC1(Cc2ccccc2)C(=O)CC(O)C1/C(O)=C/CCCc1ccccc1
InChIInChI=1S/C25H28O5/c1-18(26)30-25(17-20-13-6-3-7-14-20)23(29)16-22(28)24(25)21(27)15-9-8-12-19-10-4-2-5-11-19/h2-7,10-11,13-15,22,24,27-28H,8-9,12,16-17H2,1H3/b21-15-
InChIKeyJIPRDDSMMKPWJJ-QNGOZBTKSA-N
XLogP3.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
CID 140517335
[(E)-7-phenylhept-3-enyl] acetate
CID 102243528
[(E)-5-phenylhex-4-enyl]benzene
CID 14767514
(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424
diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate
CID 15054081
7-[(2R,3S)-1,3-dihydroxy-2-(1-methoxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 57012817
5,5-difluoropent-4-enylbenzene
CID 15268524
butylbenzene;carbonic acid
CID 158278492
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate?
The IUPAC name of [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate (CID 140517330) is [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate.
What is the SMILES notation for [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate?
The canonical SMILES for [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate is CC(=O)OC1(Cc2ccccc2)C(=O)CC(O)C1/C(O)=C/CCCc1ccccc1.
What is the InChIKey of [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate?
The InChIKey is JIPRDDSMMKPWJJ-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H28O5/c1-18(26)30-25(17-20-13-6-3-7-14-20)23(29)16-22(28)24(25)21(27)15-9-8-12-19-10-4-2-5-11-19/h2-7,10-11,13-15,22,24,27-28H,8-9,12,16-17H2,1H3/b21-15-.
What are the key properties of [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate?
[1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate has a molecular weight of 408.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate is sourced from PubChem (CID 140517330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).