[2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C53H84O12 — CID 130464628

IUPAC[2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(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)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C53H84O12/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(57)60-39-47(40-61-50(58)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-62-53-52(64-46(6)56)51(63-45(5)55)43(3)48(65-53)42-59-44(4)54/h9-12,15-18,21-24,43,47-48,51-53H,7-8,13-14,19-20,25-42H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t43-,48-,51+,52-,53-/m1/s1
InChIKeyDVRVYDLDKXLZGB-VWSVXYPFSA-N
MW913.24 g/mol
LogP11.67
Rot. Bonds37

About [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 130464628) has the molecular formula C53H84O12 and a molecular weight of 913.24 g/mol. Its IUPAC name is [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID130464628
Molecular FormulaC53H84O12
Molecular Weight913.24 g/mol
Exact Mass912.60
IUPAC Name[2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(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)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C53H84O12/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(57)60-39-47(40-61-50(58)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-62-53-52(64-46(6)56)51(63-45(5)55)43(3)48(65-53)42-59-44(4)54/h9-12,15-18,21-24,43,47-48,51-53H,7-8,13-14,19-20,25-42H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t43-,48-,51+,52-,53-/m1/s1
InChIKeyDVRVYDLDKXLZGB-VWSVXYPFSA-N
XLogP11.67
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.24
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(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 [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 130464628) is [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(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)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is DVRVYDLDKXLZGB-VWSVXYPFSA-N. The full InChI is InChI=1S/C53H84O12/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(57)60-39-47(40-61-50(58)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-62-53-52(64-46(6)56)51(63-45(5)55)43(3)48(65-53)42-59-44(4)54/h9-12,15-18,21-24,43,47-48,51-53H,7-8,13-14,19-20,25-42H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t43-,48-,51+,52-,53-/m1/s1.
What are the key properties of [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 913.24 g/mol, XLogP of 11.67, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 130464628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).