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

C22H36O6 — CID 139585082

IUPAC[(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-20(27-17(2)23)22(26)19(25)15-16-21(22)28-18(3)24/h15-16,20-21,26H,4-14H2,1-3H3/t20-,21-,22+/m1/s1
InChIKeyPJHFOPCCHLVEMN-VSKRKVRLSA-N
MW396.52 g/mol
LogP4.03
Rot. Bonds14

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

[(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 139585082) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is [(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID139585082
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name[(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-20(27-17(2)23)22(26)19(25)15-16-21(22)28-18(3)24/h15-16,20-21,26H,4-14H2,1-3H3/t20-,21-,22+/m1/s1
InChIKeyPJHFOPCCHLVEMN-VSKRKVRLSA-N
XLogP4.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate (CID 139585082) is [(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate is CCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is PJHFOPCCHLVEMN-VSKRKVRLSA-N. The full InChI is InChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-20(27-17(2)23)22(26)19(25)15-16-21(22)28-18(3)24/h15-16,20-21,26H,4-14H2,1-3H3/t20-,21-,22+/m1/s1.
What are the key properties of [(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
[(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 396.52 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-[(1R)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 139585082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).