(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol

About (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol

(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol (PubChem CID 58468915) has the molecular formula C37H64O3Si and a molecular weight of 585.00 g/mol. Its IUPAC name is (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol.

Molecular Properties

Compound Name	(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol
PubChem CID	58468915
Molecular Formula	C37H64O3Si
Molecular Weight	585.00 g/mol
Exact Mass	584.46
IUPAC Name	(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol
SMILES	C=C(C)[C@@H](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@@H](C)CC[C@@]45C[C@@]35CC[C@]21C
InChI	InChI=1S/C37H64O3Si/c1-12-41(13-2,14-3)40-32-31-29(24(6)21-26(39-31)30(38)23(4)5)34(10)19-20-37-22-36(37)18-17-25(7)33(8,9)27(36)15-16-28(37)35(32,34)11/h24-32,38H,4,12-22H2,1-3,5-11H3/t24-,25+,26-,27+,28+,29+,30-,31+,32+,34-,35-,36-,37+/m1/s1
InChIKey	YRDQDPGFBLMRRN-KHWGFZQRSA-N
XLogP	9.40
TPSA	38.69 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.00
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,18S,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-en-1-ol?

The IUPAC name of (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol (CID 58468915) is (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol.

What is the SMILES notation for (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol?

The canonical SMILES for (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol is C=C(C)[C@@H](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@@H](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,18S,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-en-1-ol?

The InChIKey is YRDQDPGFBLMRRN-KHWGFZQRSA-N. The full InChI is InChI=1S/C37H64O3Si/c1-12-41(13-2,14-3)40-32-31-29(24(6)21-26(39-31)30(38)23(4)5)34(10)19-20-37-22-36(37)18-17-25(7)33(8,9)27(36)15-16-28(37)35(32,34)11/h24-32,38H,4,12-22H2,1-3,5-11H3/t24-,25+,26-,27+,28+,29+,30-,31+,32+,34-,35-,36-,37+/m1/s1.

What are the key properties of (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol?

(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol has a molecular weight of 585.00 g/mol, XLogP of 9.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,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-en-1-ol is sourced from PubChem (CID 58468915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).