[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate

C30H57O6PSi — CID 102160304

About [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate

[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate (PubChem CID 102160304) has the molecular formula C30H57O6PSi and a molecular weight of 572.84 g/mol. Its IUPAC name is [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate.

Molecular Properties

• Compound Name: [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate
• PubChem CID: 102160304
• Molecular Formula: C30H57O6PSi
• Molecular Weight: 572.84 g/mol
• Exact Mass: 572.37
• IUPAC Name: [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate
• SMILES: CCOP(=O)(OCC)OC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C
• InChI: InChI=1S/C30H57O6PSi/c1-13-33-37(32,34-14-2)35-21-20-23(5)16-15-17-25(7)29(36-38(11,12)30(8,9)10)27-26(22(3)4)19-18-24(6)28(27)31/h17,20,22,24,26-27,29H,13-16,18-19,21H2,1-12H3/b23-20+,25-17+/t24-,26+,27+,29-/m0/s1
• InChIKey: BMXNTFAYHKEGOF-NNXZVBJLSA-N
• XLogP: 9.13
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.84
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate?

The IUPAC name of [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate (CID 102160304) is [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate.

What is the SMILES notation for [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate?

The canonical SMILES for [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate is CCOP(=O)(OCC)OC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C.

What is the InChIKey of [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate?

The InChIKey is BMXNTFAYHKEGOF-NNXZVBJLSA-N. The full InChI is InChI=1S/C30H57O6PSi/c1-13-33-37(32,34-14-2)35-21-20-23(5)16-15-17-25(7)29(36-38(11,12)30(8,9)10)27-26(22(3)4)19-18-24(6)28(27)31/h17,20,22,24,26-27,29H,13-16,18-19,21H2,1-12H3/b23-20+,25-17+/t24-,26+,27+,29-/m0/s1.

What are the key properties of [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate?

[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate has a molecular weight of 572.84 g/mol, XLogP of 9.13, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate is sourced from PubChem (CID 102160304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).