[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate

C25H36O4 — CID 23428329

IUPAC[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(29-22(3)26)21(2)28-25(23)27/h5-6,8-9,11-12,14-15,17-18,21,23-24H,4,7,10,13,16,19-20H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-/t21-,23-,24+/m0/s1
InChIKeyLFCWALIIPYISGL-UIFANWBZSA-N
MW400.56 g/mol
LogP6.01
Rot. Bonds13

About [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate

[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate (PubChem CID 23428329) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate
PubChem CID23428329
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(29-22(3)26)21(2)28-25(23)27/h5-6,8-9,11-12,14-15,17-18,21,23-24H,4,7,10,13,16,19-20H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-/t21-,23-,24+/m0/s1
InChIKeyLFCWALIIPYISGL-UIFANWBZSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate (CID 23428329) is [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate?
The InChIKey is LFCWALIIPYISGL-UIFANWBZSA-N. The full InChI is InChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24(29-22(3)26)21(2)28-25(23)27/h5-6,8-9,11-12,14-15,17-18,21,23-24H,4,7,10,13,16,19-20H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-/t21-,23-,24+/m0/s1.
What are the key properties of [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate?
[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate has a molecular weight of 400.56 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 23428329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).