[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate

About [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate (PubChem CID 89425093) has the molecular formula C39H66O4Si and a molecular weight of 627.04 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate.

Molecular Properties

Compound Name	[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate
PubChem CID	89425093
Molecular Formula	C39H66O4Si
Molecular Weight	627.04 g/mol
Exact Mass	626.47
IUPAC Name	[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate
SMILES	C=C(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(C)CC[C@@]45C[C@@]35CC[C@]21C
InChI	InChI=1S/C39H66O4Si/c1-13-44(14-2,15-3)43-34-33-31(25(6)22-28(42-33)32(24(4)5)41-27(8)40)36(11)20-21-39-23-38(39)19-18-26(7)35(9,10)29(38)16-17-30(39)37(34,36)12/h25-26,28-34H,4,13-23H2,1-3,5-12H3/t25-,26?,28-,29+,30+,31+,32-,33+,34+,36-,37-,38-,39+/m1/s1
InChIKey	NLDZRQCAGJRKML-IQOOYZHQSA-N
XLogP	9.97
TPSA	44.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.04
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate?

The IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate (CID 89425093) is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate.

What is the SMILES notation for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate?

The canonical SMILES for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate is C=C(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(C)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate?

The InChIKey is NLDZRQCAGJRKML-IQOOYZHQSA-N. The full InChI is InChI=1S/C39H66O4Si/c1-13-44(14-2,15-3)43-34-33-31(25(6)22-28(42-33)32(24(4)5)41-27(8)40)36(11)20-21-39-23-38(39)19-18-26(7)35(9,10)29(38)16-17-30(39)37(34,36)12/h25-26,28-34H,4,13-23H2,1-3,5-12H3/t25-,26?,28-,29+,30+,31+,32-,33+,34+,36-,37-,38-,39+/m1/s1.

What are the key properties of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate?

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate has a molecular weight of 627.04 g/mol, XLogP of 9.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] acetate is sourced from PubChem (CID 89425093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).