[(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate

C24H50O6Si — CID 10504272

IUPAC[(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate
SMILESCO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](C[C@@H](OC)[C@@H](C)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O6Si/c1-17(16-25)20(28-10)15-21(30-31(11,12)24(6,7)8)18(2)19(27-9)13-14-29-22(26)23(3,4)5/h17-21,25H,13-16H2,1-12H3/t17-,18-,19+,20+,21+/m0/s1
InChIKeyBGRGFYFYTNFXDO-WRTQPQOASA-N
MW462.74 g/mol
LogP5.04
Rot. Bonds13

About [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate

[(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate (PubChem CID 10504272) has the molecular formula C24H50O6Si and a molecular weight of 462.74 g/mol. Its IUPAC name is [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate
PubChem CID10504272
Molecular FormulaC24H50O6Si
Molecular Weight462.74 g/mol
Exact Mass462.34
IUPAC Name[(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate
SMILESCO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](C[C@@H](OC)[C@@H](C)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O6Si/c1-17(16-25)20(28-10)15-21(30-31(11,12)24(6,7)8)18(2)19(27-9)13-14-29-22(26)23(3,4)5/h17-21,25H,13-16H2,1-12H3/t17-,18-,19+,20+,21+/m0/s1
InChIKeyBGRGFYFYTNFXDO-WRTQPQOASA-N
XLogP5.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.74
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate (CID 10504272) is [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate is CO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](C[C@@H](OC)[C@@H](C)CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate?
The InChIKey is BGRGFYFYTNFXDO-WRTQPQOASA-N. The full InChI is InChI=1S/C24H50O6Si/c1-17(16-25)20(28-10)15-21(30-31(11,12)24(6,7)8)18(2)19(27-9)13-14-29-22(26)23(3,4)5/h17-21,25H,13-16H2,1-12H3/t17-,18-,19+,20+,21+/m0/s1.
What are the key properties of [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate?
[(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate has a molecular weight of 462.74 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3,7-dimethoxy-4,8-dimethylnonyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10504272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).