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

C24H38O7 — CID 11235980

IUPAC[(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)[C@@]1(OC(C)=O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C24H38O7/c1-5-6-7-8-9-10-11-12-13-14-15-22(29-18(2)25)24(31-20(4)27)21(28)16-17-23(24)30-19(3)26/h16-17,22-23H,5-15H2,1-4H3/t22?,23-,24+/m1/s1
InChIKeyHELIJCZATUDERA-XQFMJXHWSA-N
MW438.56 g/mol
LogP4.60
Rot. Bonds15

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

[(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 11235980) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID11235980
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name[(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)[C@@]1(OC(C)=O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C24H38O7/c1-5-6-7-8-9-10-11-12-13-14-15-22(29-18(2)25)24(31-20(4)27)21(28)16-17-23(24)30-19(3)26/h16-17,22-23H,5-15H2,1-4H3/t22?,23-,24+/m1/s1
InChIKeyHELIJCZATUDERA-XQFMJXHWSA-N
XLogP4.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate (CID 11235980) is [(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate is CCCCCCCCCCCCC(OC(C)=O)[C@@]1(OC(C)=O)C(=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is HELIJCZATUDERA-XQFMJXHWSA-N. The full InChI is InChI=1S/C24H38O7/c1-5-6-7-8-9-10-11-12-13-14-15-22(29-18(2)25)24(31-20(4)27)21(28)16-17-23(24)30-19(3)26/h16-17,22-23H,5-15H2,1-4H3/t22?,23-,24+/m1/s1.
What are the key properties of [(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate?
[(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 438.56 g/mol, XLogP of 4.60, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-acetyloxy-5-(1-acetyloxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11235980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).