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

C24H38O7 — CID 163084736

IUPAC[(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCC[C@H](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-/m0/s1
InChIKeyHELIJCZATUDERA-VXNXHJTFSA-N
MW438.56 g/mol
LogP4.60
Rot. Bonds15

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

[(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 163084736) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID163084736
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name[(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCC[C@H](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-/m0/s1
InChIKeyHELIJCZATUDERA-VXNXHJTFSA-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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Related Compounds

(4s,10r)-10-Hydroxy-10-methyl-9-oxo-dodec-2-en-1,4-olide
CID 56833588
Mycenolide A
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4,6-diacetylhygrophorone A
CID 139585082
Homoancepsenolide acetate
CID 10366521
[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate
CID 11744395
Hydroxyhomoancepsenolide acetate
CID 11744499
Ancepsenolide Acetate
CID 23427796
Hydroxyancepsenolide acetate
CID 23427797
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
CID 44567073
4,6-di-O-acetyl hygrophorone A12
CID 11176934
4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
6-O-Acetyl hygrophorone B14
CID 11349581

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate (CID 163084736) is [(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate is CCCCCCCCCCCC[C@H](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-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is HELIJCZATUDERA-VXNXHJTFSA-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-/m0/s1.
What are the key properties of [(1R,5S)-5-acetyloxy-5-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate?
[(1R,5S)-5-acetyloxy-5-[(1S)-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-[(1S)-1-acetyloxytridecyl]-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 163084736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).