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

C18H22O5 — CID 140517335

IUPAC[(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
SMILESCC(=O)OC1C(=O)C[C@H](O)[C@@H]1/C(O)=C/CCCc1ccccc1
InChIInChI=1S/C18H22O5/c1-12(19)23-18-16(22)11-15(21)17(18)14(20)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,10,15,17-18,20-21H,5-6,9,11H2,1H3/b14-10-/t15-,17-,18?/m0/s1
InChIKeyBTVOBBGQJIIVJS-HEVSAUHKSA-N
MW318.37 g/mol
LogP2.33
Rot. Bonds6

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

[(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate (PubChem CID 140517335) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
PubChem CID140517335
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
SMILESCC(=O)OC1C(=O)C[C@H](O)[C@@H]1/C(O)=C/CCCc1ccccc1
InChIInChI=1S/C18H22O5/c1-12(19)23-18-16(22)11-15(21)17(18)14(20)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,10,15,17-18,20-21H,5-6,9,11H2,1H3/b14-10-/t15-,17-,18?/m0/s1
InChIKeyBTVOBBGQJIIVJS-HEVSAUHKSA-N
XLogP2.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.33
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

[1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
CID 140517330
(2R,3S,4R)-4-hydroxy-3-(1-hydroxy-5-phenylpent-1-enyl)-2-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentan-1-one
CID 70524613
[(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
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate
CID 69478159
diethyl 2-[(E)-2-methyl-6-phenylhex-2-enyl]propanedioate
CID 15054081
5,5-difluoropent-4-enylbenzene
CID 15268524
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate?
The IUPAC name of [(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate (CID 140517335) is [(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate.
What is the SMILES notation for [(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate?
The canonical SMILES for [(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate is CC(=O)OC1C(=O)C[C@H](O)[C@@H]1/C(O)=C/CCCc1ccccc1.
What is the InChIKey of [(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate?
The InChIKey is BTVOBBGQJIIVJS-HEVSAUHKSA-N. The full InChI is InChI=1S/C18H22O5/c1-12(19)23-18-16(22)11-15(21)17(18)14(20)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,10,15,17-18,20-21H,5-6,9,11H2,1H3/b14-10-/t15-,17-,18?/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate?
[(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate has a molecular weight of 318.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate is sourced from PubChem (CID 140517335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).