[1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate

C76H114O6 — CID 162789538

IUPAC[1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OC1CC(C)(C)C2(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC34OC3(C)CC(OC(=O)CCCCCCCC=CCC=CCCCCC)CC4(C)C)OC2(C)C1
InChIInChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3
InChIKeyXTQLPSFUMDUTBI-UHFFFAOYSA-N
MW1123.74 g/mol
LogP21.47
Rot. Bonds39

About [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate

[1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate (PubChem CID 162789538) has the molecular formula C76H114O6 and a molecular weight of 1123.74 g/mol. Its IUPAC name is [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate
PubChem CID162789538
Molecular FormulaC76H114O6
Molecular Weight1123.74 g/mol
Exact Mass1122.86
IUPAC Name[1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OC1CC(C)(C)C2(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC34OC3(C)CC(OC(=O)CCCCCCCC=CCC=CCCCCC)CC4(C)C)OC2(C)C1
InChIInChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3
InChIKeyXTQLPSFUMDUTBI-UHFFFAOYSA-N
XLogP21.47
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.74
LogP ≤ 521.47
H-Bond Donors ≤ 50
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate with MolForge

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Related Compounds

[(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] hexadecanoate
CID 163057383
[(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100927960
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
[(1R,3S,6S)-6-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] (E)-hexadec-2-enoate
CID 163110272
methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 88695330
icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
CID 174823698

Frequently Asked Questions

What is the IUPAC name of [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate?
The IUPAC name of [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate (CID 162789538) is [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate.
What is the SMILES notation for [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate?
The canonical SMILES for [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OC1CC(C)(C)C2(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC34OC3(C)CC(OC(=O)CCCCCCCC=CCC=CCCCCC)CC4(C)C)OC2(C)C1.
What is the InChIKey of [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate?
The InChIKey is XTQLPSFUMDUTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3.
What are the key properties of [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate?
[1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate has a molecular weight of 1123.74 g/mol, XLogP of 21.47, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4-octadeca-9,12,15-trienoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] octadeca-9,12-dienoate is sourced from PubChem (CID 162789538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).