[(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate

C22H36O6 — CID 11257985

IUPAC[(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCC(=O)C1(O)C(OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-19(25)22(26)20(27-17(2)23)15-16-21(22)28-18(3)24/h15-16,20-21,26H,4-14H2,1-3H3/t20-,21?,22?/m1/s1
InChIKeyPMRNSRSBCILCAS-ITAUSPCMSA-N
MW396.52 g/mol
LogP4.03
Rot. Bonds14

About [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate

[(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate (PubChem CID 11257985) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate
PubChem CID11257985
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name[(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCC(=O)C1(O)C(OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-19(25)22(26)20(27-17(2)23)15-16-21(22)28-18(3)24/h15-16,20-21,26H,4-14H2,1-3H3/t20-,21?,22?/m1/s1
InChIKeyPMRNSRSBCILCAS-ITAUSPCMSA-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate?
The IUPAC name of [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate (CID 11257985) is [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate is CCCCCCCCCCCCC(=O)C1(O)C(OC(C)=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate?
The InChIKey is PMRNSRSBCILCAS-ITAUSPCMSA-N. The full InChI is InChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-19(25)22(26)20(27-17(2)23)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 [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate?
[(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-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 [(4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11257985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).