methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate

C23H32O6 — CID 162917522

IUPACmethyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)C1=C/C=C/[C@H](O)CCC(=O)OC
InChIInChI=1S/C23H32O6/c1-4-5-6-7-8-9-16-23(29-18(2)24)17-15-21(26)20(23)12-10-11-19(25)13-14-22(27)28-3/h8-12,15,17,19,25H,4-7,13-14,16H2,1-3H3/b9-8-,11-10+,20-12?/t19-,23-/m0/s1
InChIKeyNIPHHOYHUCGJAB-RIFWJYNTSA-N
MW404.50 g/mol
LogP3.75
Rot. Bonds12

About methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate

methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate (PubChem CID 162917522) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
PubChem CID162917522
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namemethyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
SMILESCCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)C1=C/C=C/[C@H](O)CCC(=O)OC
InChIInChI=1S/C23H32O6/c1-4-5-6-7-8-9-16-23(29-18(2)24)17-15-21(26)20(23)12-10-11-19(25)13-14-22(27)28-3/h8-12,15,17,19,25H,4-7,13-14,16H2,1-3H3/b9-8-,11-10+,20-12?/t19-,23-/m0/s1
InChIKeyNIPHHOYHUCGJAB-RIFWJYNTSA-N
XLogP3.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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,7Z)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10249698
methyl (E,4R)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z,4R)-4-hydroxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162868892
methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162979421
(4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 14540316
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 (E,7Z)-7-[2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833118
methyl (E,7Z)-7-[(2R)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 11270176
methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 22833114
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
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
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

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate?
The IUPAC name of methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate (CID 162917522) is methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate.
What is the SMILES notation for methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate?
The canonical SMILES for methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate is CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)C1=C/C=C/[C@H](O)CCC(=O)OC.
What is the InChIKey of methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate?
The InChIKey is NIPHHOYHUCGJAB-RIFWJYNTSA-N. The full InChI is InChI=1S/C23H32O6/c1-4-5-6-7-8-9-16-23(29-18(2)24)17-15-21(26)20(23)12-10-11-19(25)13-14-22(27)28-3/h8-12,15,17,19,25H,4-7,13-14,16H2,1-3H3/b9-8-,11-10+,20-12?/t19-,23-/m0/s1.
What are the key properties of methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate?
methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate has a molecular weight of 404.50 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate is sourced from PubChem (CID 162917522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).