[(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate

C25H40O6 — CID 157004963

IUPAC[(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate
SMILESCCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](CO)OC(C)=O
InChIInChI=1S/C25H40O6/c1-3-4-5-6-7-8-9-10-13-16-23-24(31-23)17-14-11-12-15-18-25(28)29-20-22(19-26)30-21(2)27/h7-8,10-11,13-14,22-24,26H,3-6,9,12,15-20H2,1-2H3/b8-7-,13-10-,14-11-/t22-,23?,24?/m0/s1
InChIKeyABDCTJHQQPVSCN-HVISQOBZSA-N
MW436.59 g/mol
LogP4.81
Rot. Bonds18

About [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate

[(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate (PubChem CID 157004963) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate
PubChem CID157004963
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate
SMILESCCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](CO)OC(C)=O
InChIInChI=1S/C25H40O6/c1-3-4-5-6-7-8-9-10-13-16-23-24(31-23)17-14-11-12-15-18-25(28)29-20-22(19-26)30-21(2)27/h7-8,10-11,13-14,22-24,26H,3-6,9,12,15-20H2,1-2H3/b8-7-,13-10-,14-11-/t22-,23?,24?/m0/s1
InChIKeyABDCTJHQQPVSCN-HVISQOBZSA-N
XLogP4.81
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.81
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate
CID 157005170
[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate
CID 157003918
[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate
CID 157004542
[(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate
CID 157004343
[(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002505
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157005162
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002713
[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
CID 157006832
[(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate
CID 159788642
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
CID 157003044
[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
CID 24741444
[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134738375

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate?
The IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate (CID 157004963) is [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate?
The canonical SMILES for [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](CO)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate?
The InChIKey is ABDCTJHQQPVSCN-HVISQOBZSA-N. The full InChI is InChI=1S/C25H40O6/c1-3-4-5-6-7-8-9-10-13-16-23-24(31-23)17-14-11-12-15-18-25(28)29-20-22(19-26)30-21(2)27/h7-8,10-11,13-14,22-24,26H,3-6,9,12,15-20H2,1-2H3/b8-7-,13-10-,14-11-/t22-,23?,24?/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate?
[(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate has a molecular weight of 436.59 g/mol, XLogP of 4.81, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-3-hydroxypropyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate is sourced from PubChem (CID 157004963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).