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

C26H42O7 — CID 163036091

IUPAC[(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C26H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31-20(2)27)26(33-22(4)29)23(30)18-19-25(26)32-21(3)28/h18-19,24-25H,5-17H2,1-4H3/t24-,25-,26-/m0/s1
InChIKeySLRHSNRHCRDZAO-GSDHBNRESA-N
MW466.62 g/mol
LogP5.38
Rot. Bonds17

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

[(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 163036091) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID163036091
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name[(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C26H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31-20(2)27)26(33-22(4)29)23(30)18-19-25(26)32-21(3)28/h18-19,24-25H,5-17H2,1-4H3/t24-,25-,26-/m0/s1
InChIKeySLRHSNRHCRDZAO-GSDHBNRESA-N
XLogP5.38
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.38
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

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CID 56833588
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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 [(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate (CID 163036091) is [(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate is CCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is SLRHSNRHCRDZAO-GSDHBNRESA-N. The full InChI is InChI=1S/C26H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31-20(2)27)26(33-22(4)29)23(30)18-19-25(26)32-21(3)28/h18-19,24-25H,5-17H2,1-4H3/t24-,25-,26-/m0/s1.
What are the key properties of [(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate?
[(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 466.62 g/mol, XLogP of 5.38, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-acetyloxy-5-[(1S)-1-acetyloxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 163036091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).