[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate

C44H62O10P2 — CID 10350444

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate (PubChem CID 10350444) has the molecular formula C44H62O10P2 and a molecular weight of 812.92 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate.

Molecular Properties

• Compound Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate
• PubChem CID: 10350444
• Molecular Formula: C44H62O10P2
• Molecular Weight: 812.92 g/mol
• Exact Mass: 812.38
• IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate
• SMILES: COP(=O)(OC)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=C/C2=C(C)C(=O)C(OP(=O)(OC)OC)CC2(C)C)=C(C)C1=O
• InChI: InChI=1S/C44H62O10P2/c1-31(21-17-23-33(3)25-27-37-35(5)41(45)39(29-43(37,7)8)53-55(47,49-11)50-12)19-15-16-20-32(2)22-18-24-34(4)26-28-38-36(6)42(46)40(30-44(38,9)10)54-56(48,51-13)52-14/h15-28,39-40H,29-30H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,31-19+,32-20+,33-23+,34-24+
• InChIKey: DKKSPYUYNCVGAN-HNEYHVIBSA-N
• XLogP: 11.76
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.92
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate (CID 10350444) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate.

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

The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate is COP(=O)(OC)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=C/C2=C(C)C(=O)C(OP(=O)(OC)OC)CC2(C)C)=C(C)C1=O.

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

The InChIKey is DKKSPYUYNCVGAN-HNEYHVIBSA-N. The full InChI is InChI=1S/C44H62O10P2/c1-31(21-17-23-33(3)25-27-37-35(5)41(45)39(29-43(37,7)8)53-55(47,49-11)50-12)19-15-16-20-32(2)22-18-24-34(4)26-28-38-36(6)42(46)40(30-44(38,9)10)54-56(48,51-13)52-14/h15-28,39-40H,29-30H2,1-14H3/b16-15+,21-17+,22-18+,27-25+,28-26+,31-19+,32-20+,33-23+,34-24+.

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

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate has a molecular weight of 812.92 g/mol, XLogP of 11.76, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate is sourced from PubChem (CID 10350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).