[3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate

C15H18O7 — CID 57168903

IUPAC[3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate
SMILESCC(=O)OCC(O)C(C=CC=C1C(=O)C=CC1O)OC(C)=O
InChIInChI=1S/C15H18O7/c1-9(16)21-8-14(20)15(22-10(2)17)5-3-4-11-12(18)6-7-13(11)19/h3-7,12,14-15,18,20H,8H2,1-2H3
InChIKeyLPNWAKRFZONKED-UHFFFAOYSA-N
MW310.30 g/mol
LogP-0.18
Rot. Bonds6

About [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate

[3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate (PubChem CID 57168903) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate
PubChem CID57168903
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name[3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate
SMILESCC(=O)OCC(O)C(C=CC=C1C(=O)C=CC1O)OC(C)=O
InChIInChI=1S/C15H18O7/c1-9(16)21-8-14(20)15(22-10(2)17)5-3-4-11-12(18)6-7-13(11)19/h3-7,12,14-15,18,20H,8H2,1-2H3
InChIKeyLPNWAKRFZONKED-UHFFFAOYSA-N
XLogP-0.18
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate?
The IUPAC name of [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate (CID 57168903) is [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate?
The canonical SMILES for [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate is CC(=O)OCC(O)C(C=CC=C1C(=O)C=CC1O)OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate?
The InChIKey is LPNWAKRFZONKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-9(16)21-8-14(20)15(22-10(2)17)5-3-4-11-12(18)6-7-13(11)19/h3-7,12,14-15,18,20H,8H2,1-2H3.
What are the key properties of [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate?
[3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate has a molecular weight of 310.30 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate is sourced from PubChem (CID 57168903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).