3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one

C41H54O5 — CID 58913858

About 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one (PubChem CID 58913858) has the molecular formula C41H54O5 and a molecular weight of 626.88 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one
• PubChem CID: 58913858
• Molecular Formula: C41H54O5
• Molecular Weight: 626.88 g/mol
• Exact Mass: 626.40
• IUPAC Name: 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one
• 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(O)C(O)C2(C)C)C(C)(C)C(C)C(O)C1=O
• InChI: InChI=1S/C41H54O5/c1-26(18-14-20-28(3)22-24-33-30(5)35(42)37(44)32(7)40(33,8)9)16-12-13-17-27(2)19-15-21-29(4)23-25-34-31(6)36(43)38(45)39(46)41(34,10)11/h12-25,32,37-39,44-46H,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,26-16+,27-17+,28-20+,29-21+
• InChIKey: STAIZLDUTRDGKV-FZZCSYBRSA-N
• XLogP: 8.12
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.88
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one?

The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one (CID 58913858) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one.

What is the SMILES notation for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one?

The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one 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(O)C(O)C2(C)C)C(C)(C)C(C)C(O)C1=O.

What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one?

The InChIKey is STAIZLDUTRDGKV-FZZCSYBRSA-N. The full InChI is InChI=1S/C41H54O5/c1-26(18-14-20-28(3)22-24-33-30(5)35(42)37(44)32(7)40(33,8)9)16-12-13-17-27(2)19-15-21-29(4)23-25-34-31(6)36(43)38(45)39(46)41(34,10)11/h12-25,32,37-39,44-46H,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,26-16+,27-17+,28-20+,29-21+.

What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one?

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one has a molecular weight of 626.88 g/mol, XLogP of 8.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 58913858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).