[1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate

C77H108O21 — CID 76782900

IUPAC[1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate
SMILESCCC=CCC1C=CC(C(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(C2CC(=O)OC2=O)C2C=CC(CCCCC)C3C(=O)OC(=O)C23)OC(=O)CCCCCCCC(C=CCCCCCCC)C2CC(=O)OC2=O)C2CC(=O)OC2=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C77H108O21/c1-4-7-10-11-12-16-25-32-50(58-45-64(81)94-71(58)84)33-26-17-13-22-31-40-63(80)93-53(48-91-61(78)38-29-20-14-18-27-36-54(59-46-65(82)95-72(59)85)56-43-41-51(34-23-8-5-2)67-69(56)76(89)97-74(67)87)49-92-62(79)39-30-21-15-19-28-37-55(60-47-66(83)96-73(60)86)57-44-42-52(35-24-9-6-3)68-70(57)77(90)98-75(68)88/h8,23,25,32,41-44,50-60,67-70H,4-7,9-22,24,26-31,33-40,45-49H2,1-3H3
InChIKeyWZGKCXDQMOXSJL-UHFFFAOYSA-N
MW1369.69 g/mol
LogP13.38
Rot. Bonds48

About [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate

[1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate (PubChem CID 76782900) has the molecular formula C77H108O21 and a molecular weight of 1369.69 g/mol. Its IUPAC name is [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate.

Molecular Properties

Compound Name[1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate
PubChem CID76782900
Molecular FormulaC77H108O21
Molecular Weight1369.69 g/mol
Exact Mass1368.74
IUPAC Name[1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate
SMILESCCC=CCC1C=CC(C(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(C2CC(=O)OC2=O)C2C=CC(CCCCC)C3C(=O)OC(=O)C23)OC(=O)CCCCCCCC(C=CCCCCCCC)C2CC(=O)OC2=O)C2CC(=O)OC2=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C77H108O21/c1-4-7-10-11-12-16-25-32-50(58-45-64(81)94-71(58)84)33-26-17-13-22-31-40-63(80)93-53(48-91-61(78)38-29-20-14-18-27-36-54(59-46-65(82)95-72(59)85)56-43-41-51(34-23-8-5-2)67-69(56)76(89)97-74(67)87)49-92-62(79)39-30-21-15-19-28-37-55(60-47-66(83)96-73(60)86)57-44-42-52(35-24-9-6-3)68-70(57)77(90)98-75(68)88/h8,23,25,32,41-44,50-60,67-70H,4-7,9-22,24,26-31,33-40,45-49H2,1-3H3
InChIKeyWZGKCXDQMOXSJL-UHFFFAOYSA-N
XLogP13.38
TPSA295.75 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds48
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.69
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate with MolForge

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Related Compounds

2-[(4E,6Z,9Z)-18-[3-[(9Z,11E)-13-(1,2-dicarboxyethyl)octadeca-9,11-dienoyl]oxy-2-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-8-enoyl]oxypropoxy]-5-methyl-18-oxooctadeca-4,6,9-trien-3-yl]butanedioic acid
CID 176585214
2,3-di(dodec-9-enoyloxy)propyl octadec-9-enoate
CID 123832869
[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate
CID 165307647
[(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
CID 134732787
[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate
CID 165283470
[3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate
CID 165218920
[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 165181052
[2-[(Z)-nonadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate
CID 165233078
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
CID 165303448
[1-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate
CID 138271113
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
CID 165281797
(3-nonadecanoyloxy-2-tricosanoyloxypropyl) (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
CID 165259104

Frequently Asked Questions

What is the IUPAC name of [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate?
The IUPAC name of [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate (CID 76782900) is [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate.
What is the SMILES notation for [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate?
The canonical SMILES for [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate is CCC=CCC1C=CC(C(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(C2CC(=O)OC2=O)C2C=CC(CCCCC)C3C(=O)OC(=O)C23)OC(=O)CCCCCCCC(C=CCCCCCCC)C2CC(=O)OC2=O)C2CC(=O)OC2=O)C2C(=O)OC(=O)C12.
What is the InChIKey of [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate?
The InChIKey is WZGKCXDQMOXSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H108O21/c1-4-7-10-11-12-16-25-32-50(58-45-64(81)94-71(58)84)33-26-17-13-22-31-40-63(80)93-53(48-91-61(78)38-29-20-14-18-27-36-54(59-46-65(82)95-72(59)85)56-43-41-51(34-23-8-5-2)67-69(56)76(89)97-74(67)87)49-92-62(79)39-30-21-15-19-28-37-55(60-47-66(83)96-73(60)86)57-44-42-52(35-24-9-6-3)68-70(57)77(90)98-75(68)88/h8,23,25,32,41-44,50-60,67-70H,4-7,9-22,24,26-31,33-40,45-49H2,1-3H3.
What are the key properties of [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate?
[1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate has a molecular weight of 1369.69 g/mol, XLogP of 13.38, 48 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate is sourced from PubChem (CID 76782900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).