[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate

C20H34O5 — CID 162881538

IUPAC[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,17,19,22,24H,3-13H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyIRRNJKVWWBHIHN-IHPCNDPISA-N
MW354.49 g/mol
LogP3.46
Rot. Bonds13

About [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate

[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 162881538) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID162881538
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,17,19,22,24H,3-13H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyIRRNJKVWWBHIHN-IHPCNDPISA-N
XLogP3.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ascorbyl Linoleate
CID 54726224
Carolacton
CID 56935649
(4s,10r)-10-Hydroxy-10-methyl-9-oxo-dodec-2-en-1,4-olide
CID 56833588
[(3aR,4R,6E,9S,10Z,11aR)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 14488494
CID 122177326
CID 122177326
Pleiogenone A
CID 122184836
(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one
CID 122184837
(4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one
CID 122184838
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
CID 54727410
(1R,3Z,7S,9E,15S,17R)-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,11-dione
CID 44369580
8:9-seco-8-methoxyamphidinolide B
CID 42628602

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate (CID 162881538) is [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate is CCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is IRRNJKVWWBHIHN-IHPCNDPISA-N. The full InChI is InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,17,19,22,24H,3-13H2,1-2H3/t17-,19-,20-/m0/s1.
What are the key properties of [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate?
[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 354.49 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 162881538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).