(3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate

C82H114O11 — CID 87544375

About (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate

(3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 87544375) has the molecular formula C82H114O11 and a molecular weight of 1275.80 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate.

Molecular Properties

• Compound Name: (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
• PubChem CID: 87544375
• Molecular Formula: C82H114O11
• Molecular Weight: 1275.80 g/mol
• Exact Mass: 1274.84
• IUPAC Name: (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
• SMILES: C/C(C=C=C1C(C)(C)CC(O)CC1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)CC12OC1(C)CC(O)CC2(C)C.CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1
• InChI: InChI=1S/C42H58O6.C40H56O5/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42;1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h12-22,34-35,44,46H,24-28H2,1-11H3;11-21,32-33,41-42,44H,23-27H2,1-10H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+;12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+
• InChIKey: ZSIPCUSGYQTBJR-VFKLPBJUSA-N
• XLogP: 16.81
• TPSA: 186.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.80
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The IUPAC name of (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate (CID 87544375) is (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate.

What is the SMILES notation for (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The canonical SMILES for (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate is C/C(C=C=C1C(C)(C)CC(O)CC1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)CC12OC1(C)CC(O)CC2(C)C.CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1.

What is the InChIKey of (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The InChIKey is ZSIPCUSGYQTBJR-VFKLPBJUSA-N. The full InChI is InChI=1S/C42H58O6.C40H56O5/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42;1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h12-22,34-35,44,46H,24-28H2,1-11H3;11-21,32-33,41-42,44H,23-27H2,1-10H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+;12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+.

What are the key properties of (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

(3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate has a molecular weight of 1275.80 g/mol, XLogP of 16.81, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 87544375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).