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

C27H40O4 — CID 23428328

IUPAC[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] butanoate
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(=O)CCC
InChIInChI=1S/C27H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26(23(3)30-27(24)29)31-25(28)21-5-2/h6-7,9-10,12-13,15-16,18-19,23-24,26H,4-5,8,11,14,17,20-22H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t23-,24-,26+/m0/s1
InChIKeyYFNRHNROIDDSJP-YVTRBMNMSA-N
MW428.61 g/mol
LogP6.79
Rot. Bonds15

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

[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] butanoate (PubChem CID 23428328) has the molecular formula C27H40O4 and a molecular weight of 428.61 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] butanoate.

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] butanoate
PubChem CID23428328
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] butanoate
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(=O)CCC
InChIInChI=1S/C27H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26(23(3)30-27(24)29)31-25(28)21-5-2/h6-7,9-10,12-13,15-16,18-19,23-24,26H,4-5,8,11,14,17,20-22H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t23-,24-,26+/m0/s1
InChIKeyYFNRHNROIDDSJP-YVTRBMNMSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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] butanoate?
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] butanoate (CID 23428328) is [(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] butanoate.
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] butanoate?
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] butanoate 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(=O)CCC.
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] butanoate?
The InChIKey is YFNRHNROIDDSJP-YVTRBMNMSA-N. The full InChI is InChI=1S/C27H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26(23(3)30-27(24)29)31-25(28)21-5-2/h6-7,9-10,12-13,15-16,18-19,23-24,26H,4-5,8,11,14,17,20-22H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t23-,24-,26+/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] butanoate?
[(2S,3S,4S)-2-methyl-4-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]-5-oxooxolan-3-yl] butanoate has a molecular weight of 428.61 g/mol, XLogP of 6.79, 15 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] butanoate is sourced from PubChem (CID 23428328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).