[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate

C48H74O6Si — CID 57327581

About [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate

[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 57327581) has the molecular formula C48H74O6Si and a molecular weight of 775.20 g/mol. Its IUPAC name is [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
• PubChem CID: 57327581
• Molecular Formula: C48H74O6Si
• Molecular Weight: 775.20 g/mol
• Exact Mass: 774.53
• IUPAC Name: [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
• SMILES: CC[Si](CC)(CC)O[C@H]1CC(C)(C)[C@]2(CC(O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C3C(C)(C)C[C@H](OC(C)=O)C[C@@]3(C)O)O[C@]2(C)C1
• InChI: InChI=1S/C48H74O6Si/c1-15-55(16-2,17-3)53-41-31-45(11,12)48(47(14,33-41)54-48)34-42(50)38(7)27-21-26-36(5)23-19-18-22-35(4)24-20-25-37(6)28-29-43-44(9,10)30-40(52-39(8)49)32-46(43,13)51/h18-28,40-42,50-51H,15-17,30-34H2,1-14H3/b19-18+,24-20+,26-21+,35-22+,36-23+,37-25+,38-27+/t29?,40-,41-,42?,46+,47+,48-/m0/s1
• InChIKey: JALBHOCMCNIQNM-NHYIZPPISA-N
• XLogP: 11.51
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.20
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The IUPAC name of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate (CID 57327581) is [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate.

What is the SMILES notation for [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The canonical SMILES for [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate is CC[Si](CC)(CC)O[C@H]1CC(C)(C)[C@]2(CC(O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C3C(C)(C)C[C@H](OC(C)=O)C[C@@]3(C)O)O[C@]2(C)C1.

What is the InChIKey of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

The InChIKey is JALBHOCMCNIQNM-NHYIZPPISA-N. The full InChI is InChI=1S/C48H74O6Si/c1-15-55(16-2,17-3)53-41-31-45(11,12)48(47(14,33-41)54-48)34-42(50)38(7)27-21-26-36(5)23-19-18-22-35(4)24-20-25-37(6)28-29-43-44(9,10)30-40(52-39(8)49)32-46(43,13)51/h18-28,40-42,50-51H,15-17,30-34H2,1-14H3/b19-18+,24-20+,26-21+,35-22+,36-23+,37-25+,38-27+/t29?,40-,41-,42?,46+,47+,48-/m0/s1.

What are the key properties of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate?

[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate has a molecular weight of 775.20 g/mol, XLogP of 11.51, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 57327581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).