methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate

C26H38O6 — CID 163095963

IUPACmethyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)[C@H]1C/C=C/[C@@H](CCC(=O)OC)CC(C)=O
InChIInChI=1S/C26H38O6/c1-5-6-7-8-9-10-17-26(32-21(3)28)18-16-24(29)23(26)13-11-12-22(19-20(2)27)14-15-25(30)31-4/h9-12,16,18,22-23H,5-8,13-15,17,19H2,1-4H3/b10-9-,12-11+/t22-,23+,26-/m0/s1
InChIKeyQMUYHEIMIYTVCP-NVARJNLMSA-N
MW446.58 g/mol
LogP5.06
Rot. Bonds15

About methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate

methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate (PubChem CID 163095963) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate
PubChem CID163095963
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Namemethyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)[C@H]1C/C=C/[C@@H](CCC(=O)OC)CC(C)=O
InChIInChI=1S/C26H38O6/c1-5-6-7-8-9-10-17-26(32-21(3)28)18-16-24(29)23(26)13-11-12-22(19-20(2)27)14-15-25(30)31-4/h9-12,16,18,22-23H,5-8,13-15,17,19H2,1-4H3/b10-9-,12-11+/t22-,23+,26-/m0/s1
InChIKeyQMUYHEIMIYTVCP-NVARJNLMSA-N
XLogP5.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate with MolForge

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Related Compounds

methyl (E,4R,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
CID 14238309
methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
CID 162917522
methyl (E,7Z)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10249698
methyl (Z)-undec-5-enoate
CID 11469683
methyl (Z,7S)-7-acetyloxy-7-[(1R,2S)-2-hydroxy-4-iodo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 10256517
methyl (Z)-7-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 23426010
methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 177470035
methyl (5Z,8Z,10E,12R,13S,14Z)-12,13-diacetyloxyicosa-5,8,10,14-tetraenoate
CID 14732189
methyl (Z)-7-[(1S,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 102278604
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (E)-7-[(2R)-2-acetyloxy-4-iodo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162965876
methyl dodec-5-enoate
CID 86010951

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate?
The IUPAC name of methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate (CID 163095963) is methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate.
What is the SMILES notation for methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate?
The canonical SMILES for methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate is CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)[C@H]1C/C=C/[C@@H](CCC(=O)OC)CC(C)=O.
What is the InChIKey of methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate?
The InChIKey is QMUYHEIMIYTVCP-NVARJNLMSA-N. The full InChI is InChI=1S/C26H38O6/c1-5-6-7-8-9-10-17-26(32-21(3)28)18-16-24(29)23(26)13-11-12-22(19-20(2)27)14-15-25(30)31-4/h9-12,16,18,22-23H,5-8,13-15,17,19H2,1-4H3/b10-9-,12-11+/t22-,23+,26-/m0/s1.
What are the key properties of methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate?
methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate has a molecular weight of 446.58 g/mol, XLogP of 5.06, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-7-[(1S,2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]-4-(2-oxopropyl)hept-5-enoate is sourced from PubChem (CID 163095963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).