[(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate

C25H36O8 — CID 22845958

IUPAC[(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate
SMILESCCCCCCCCC1(O)C=CC(=O)/C1=C\C=C\C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C25H36O8/c1-5-6-7-8-9-10-15-25(30)16-14-22(29)21(25)12-11-13-23(32-19(3)27)24(33-20(4)28)17-31-18(2)26/h11-14,16,23-24,30H,5-10,15,17H2,1-4H3/b13-11+,21-12+
InChIKeyFPBCLRZDRLEQQH-QLCGXXCYSA-N
MW464.56 g/mol
LogP3.52
Rot. Bonds14

About [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate

[(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate (PubChem CID 22845958) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate.

Molecular Properties

Compound Name[(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate
PubChem CID22845958
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name[(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate
SMILESCCCCCCCCC1(O)C=CC(=O)/C1=C\C=C\C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C25H36O8/c1-5-6-7-8-9-10-15-25(30)16-14-22(29)21(25)12-11-13-23(32-19(3)27)24(33-20(4)28)17-31-18(2)26/h11-14,16,23-24,30H,5-10,15,17H2,1-4H3/b13-11+,21-12+
InChIKeyFPBCLRZDRLEQQH-QLCGXXCYSA-N
XLogP3.52
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate?
The IUPAC name of [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate (CID 22845958) is [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate.
What is the SMILES notation for [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate?
The canonical SMILES for [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate is CCCCCCCCC1(O)C=CC(=O)/C1=C\C=C\C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate?
The InChIKey is FPBCLRZDRLEQQH-QLCGXXCYSA-N. The full InChI is InChI=1S/C25H36O8/c1-5-6-7-8-9-10-15-25(30)16-14-22(29)21(25)12-11-13-23(32-19(3)27)24(33-20(4)28)17-31-18(2)26/h11-14,16,23-24,30H,5-10,15,17H2,1-4H3/b13-11+,21-12+.
What are the key properties of [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate?
[(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate has a molecular weight of 464.56 g/mol, XLogP of 3.52, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate is sourced from PubChem (CID 22845958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).