[(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C51H82O10 — CID 130464618

IUPAC[(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC1OC(COC(C)=O)C(C)C(C)C1OC(C)=O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C51H82O10/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(54)57-39-46(40-58-51-50(59-45(6)53)43(4)42(3)47(61-51)41-56-44(5)52)60-49(55)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h9-12,15-18,21-24,42-43,46-47,50-51H,7-8,13-14,19-20,25-41H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t42?,43?,46-,47?,50?,51?/m1/s1
InChIKeyFJRXSJBEAFIEJC-FDIWIZBSSA-N
MW855.21 g/mol
LogP12.13
Rot. Bonds35

About [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 130464618) has the molecular formula C51H82O10 and a molecular weight of 855.21 g/mol. Its IUPAC name is [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID130464618
Molecular FormulaC51H82O10
Molecular Weight855.21 g/mol
Exact Mass854.59
IUPAC Name[(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC1OC(COC(C)=O)C(C)C(C)C1OC(C)=O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C51H82O10/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(54)57-39-46(40-58-51-50(59-45(6)53)43(4)42(3)47(61-51)41-56-44(5)52)60-49(55)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h9-12,15-18,21-24,42-43,46-47,50-51H,7-8,13-14,19-20,25-41H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t42?,43?,46-,47?,50?,51?/m1/s1
InChIKeyFJRXSJBEAFIEJC-FDIWIZBSSA-N
XLogP12.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.21
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 130464618) is [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC1OC(COC(C)=O)C(C)C(C)C1OC(C)=O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is FJRXSJBEAFIEJC-FDIWIZBSSA-N. The full InChI is InChI=1S/C51H82O10/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(54)57-39-46(40-58-51-50(59-45(6)53)43(4)42(3)47(61-51)41-56-44(5)52)60-49(55)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h9-12,15-18,21-24,42-43,46-47,50-51H,7-8,13-14,19-20,25-41H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t42?,43?,46-,47?,50?,51?/m1/s1.
What are the key properties of [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 855.21 g/mol, XLogP of 12.13, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 130464618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).