methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate

C25H34O7 — CID 162999286

IUPACmethyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate
SMILESCCC(=O)/C=C/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H34O7/c1-5-22(28)16-14-15-18-24(32-21(3)27)23(31-20(2)26)17-12-10-8-6-7-9-11-13-19-25(29)30-4/h7-10,12,14-18,23-24H,5-6,11,13,19H2,1-4H3/b9-7-,10-8-,16-14+,17-12+,18-15-/t23-,24+/m1/s1
InChIKeyJPOQCKMIOBGSRK-TUNABNCUSA-N
MW446.54 g/mol
LogP4.34
Rot. Bonds15

About methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate

methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate (PubChem CID 162999286) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate
PubChem CID162999286
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Namemethyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate
SMILESCCC(=O)/C=C/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C25H34O7/c1-5-22(28)16-14-15-18-24(32-21(3)27)23(31-20(2)26)17-12-10-8-6-7-9-11-13-19-25(29)30-4/h7-10,12,14-18,23-24H,5-6,11,13,19H2,1-4H3/b9-7-,10-8-,16-14+,17-12+,18-15-/t23-,24+/m1/s1
InChIKeyJPOQCKMIOBGSRK-TUNABNCUSA-N
XLogP4.34
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.34
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate with MolForge

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Related Compounds

(8R,16R)-(-)-pyrenophorin
CID 11109605
[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
CID 6444323
CID 6444323
Pectinolide A
CID 10041041
Macrolactin N
CID 16046174
Pyrenophorin
CID 5372417
(3E,6S,9E,11Z,15E)-6-(hydroxymethyl)-4,12-dimethyl-1,7-dioxacyclooctadeca-3,9,11,15-tetraene-8,14-dione
CID 71535163
methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate
CID 23426968
methyl (5E,7Z,10Z,13Z,16Z,19Z)-4-acetyloxydocosa-5,7,10,13,16,19-hexaenoate
CID 44390705
(3E,6R,9E,11Z,15E)-6-(hydroxymethyl)-4,12-dimethyl-1,7-dioxacyclooctadeca-3,9,11,15-tetraene-8,14-dione
CID 145960610
methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate
CID 14056112
Dihydropyrenophorin
CID 139583253

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate?
The IUPAC name of methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate (CID 162999286) is methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate.
What is the SMILES notation for methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate?
The canonical SMILES for methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate is CCC(=O)/C=C/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate?
The InChIKey is JPOQCKMIOBGSRK-TUNABNCUSA-N. The full InChI is InChI=1S/C25H34O7/c1-5-22(28)16-14-15-18-24(32-21(3)27)23(31-20(2)26)17-12-10-8-6-7-9-11-13-19-25(29)30-4/h7-10,12,14-18,23-24H,5-6,11,13,19H2,1-4H3/b9-7-,10-8-,16-14+,17-12+,18-15-/t23-,24+/m1/s1.
What are the key properties of methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate?
methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate has a molecular weight of 446.54 g/mol, XLogP of 4.34, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,10E,12R,13S,14Z,16E)-12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate is sourced from PubChem (CID 162999286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).