(5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

C109H144O12 — CID 157177222

About (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

(5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal (PubChem CID 157177222) has the molecular formula C109H144O12 and a molecular weight of 1646.34 g/mol. Its IUPAC name is (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal.

Molecular Properties

• Compound Name: (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
• PubChem CID: 157177222
• Molecular Formula: C109H144O12
• Molecular Weight: 1646.34 g/mol
• Exact Mass: 1645.07
• IUPAC Name: (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)CCC1.CCOO[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)C(=O)O2)[C@](C)(O)C1
• InChI: InChI=1S/C40H52O4.C39H52O7.C30H40O/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10;1-10-43-45-32-25-35(4,5)33(37(8,42)26-32)18-17-27(2)15-13-11-12-14-16-28(3)21-31-22-29(34(41)44-31)19-20-39-36(6,7)23-30(40)24-38(39,9)46-39;1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h11-24,35-36,41-42H,25-26H2,1-10H3;11-17,19-22,30,32,40,42H,10,23-26H2,1-9H3;8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+;13-11+,14-12+,20-19+,27-15+,28-16+,31-21-;9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+/t35-,36-;18?,30-,32-,37+,38+,39-;/m00./s1
• InChIKey: AODPUEVPGWUYKJ-QFBUVJMBSA-N
• XLogP: 25.24
• TPSA: 189.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.34
LogP ≤ 5	25.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal?

The IUPAC name of (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal (CID 157177222) is (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal.

What is the SMILES notation for (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal?

The canonical SMILES for (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)CCC1.CCOO[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)C(=O)O2)[C@](C)(O)C1.

What is the InChIKey of (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal?

The InChIKey is AODPUEVPGWUYKJ-QFBUVJMBSA-N. The full InChI is InChI=1S/C40H52O4.C39H52O7.C30H40O/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10;1-10-43-45-32-25-35(4,5)33(37(8,42)26-32)18-17-27(2)15-13-11-12-14-16-28(3)21-31-22-29(34(41)44-31)19-20-39-36(6,7)23-30(40)24-38(39,9)46-39;1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h11-24,35-36,41-42H,25-26H2,1-10H3;11-17,19-22,30,32,40,42H,10,23-26H2,1-9H3;8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+;13-11+,14-12+,20-19+,27-15+,28-16+,31-21-;9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+/t35-,36-;18?,30-,32-,37+,38+,39-;/m00./s1.

What are the key properties of (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal?

(5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal has a molecular weight of 1646.34 g/mol, XLogP of 25.24, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-ethylperoxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one;(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal is sourced from PubChem (CID 157177222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).