[(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate

C30H49FO7Si — CID 90925346

IUPAC[(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(COC(C(=O)C(=O)CCOC(=O)C(C)(C)C)C(F)C[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H49FO7Si/c1-20(21(2)38-39(10,11)30(6,7)8)18-24(31)27(37-19-22-12-14-23(35-9)15-13-22)26(33)25(32)16-17-36-28(34)29(3,4)5/h12-15,20-21,24,27H,16-19H2,1-11H3/t20-,21-,24?,27?/m1/s1
InChIKeyDKTKAMHRYVVPEG-YIFSXIOFSA-N
MW568.80 g/mol
LogP6.47
Rot. Bonds15

About [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate

[(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate (PubChem CID 90925346) has the molecular formula C30H49FO7Si and a molecular weight of 568.80 g/mol. Its IUPAC name is [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate
PubChem CID90925346
Molecular FormulaC30H49FO7Si
Molecular Weight568.80 g/mol
Exact Mass568.32
IUPAC Name[(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(COC(C(=O)C(=O)CCOC(=O)C(C)(C)C)C(F)C[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H49FO7Si/c1-20(21(2)38-39(10,11)30(6,7)8)18-24(31)27(37-19-22-12-14-23(35-9)15-13-22)26(33)25(32)16-17-36-28(34)29(3,4)5/h12-15,20-21,24,27H,16-19H2,1-11H3/t20-,21-,24?,27?/m1/s1
InChIKeyDKTKAMHRYVVPEG-YIFSXIOFSA-N
XLogP6.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate?
The IUPAC name of [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate (CID 90925346) is [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate is COc1ccc(COC(C(=O)C(=O)CCOC(=O)C(C)(C)C)C(F)C[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate?
The InChIKey is DKTKAMHRYVVPEG-YIFSXIOFSA-N. The full InChI is InChI=1S/C30H49FO7Si/c1-20(21(2)38-39(10,11)30(6,7)8)18-24(31)27(37-19-22-12-14-23(35-9)15-13-22)26(33)25(32)16-17-36-28(34)29(3,4)5/h12-15,20-21,24,27H,16-19H2,1-11H3/t20-,21-,24?,27?/m1/s1.
What are the key properties of [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate?
[(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate has a molecular weight of 568.80 g/mol, XLogP of 6.47, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyl-3,4-dioxodecyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90925346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).