methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate

C25H44O10Si — CID 46217494

IUPACmethyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C25H44O10Si/c1-14(2)25(7,8)36(10,11)35-22-17(28)18(34-23(30)24(4,5)6)19(20(33-22)21(29)31-9)32-16(27)13-12-15(3)26/h14,17-20,22,28H,12-13H2,1-11H3/t17-,18-,19+,20+,22+/m1/s1
InChIKeyZPOQDKRYXQNBIT-KOVVAJLHSA-N
MW532.70 g/mol
LogP3.14
Rot. Bonds10

About methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate (PubChem CID 46217494) has the molecular formula C25H44O10Si and a molecular weight of 532.70 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate
PubChem CID46217494
Molecular FormulaC25H44O10Si
Molecular Weight532.70 g/mol
Exact Mass532.27
IUPAC Namemethyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C25H44O10Si/c1-14(2)25(7,8)36(10,11)35-22-17(28)18(34-23(30)24(4,5)6)19(20(33-22)21(29)31-9)32-16(27)13-12-15(3)26/h14,17-20,22,28H,12-13H2,1-11H3/t17-,18-,19+,20+,22+/m1/s1
InChIKeyZPOQDKRYXQNBIT-KOVVAJLHSA-N
XLogP3.14
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate (CID 46217494) is methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)CCC(C)=O.
What is the InChIKey of methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate?
The InChIKey is ZPOQDKRYXQNBIT-KOVVAJLHSA-N. The full InChI is InChI=1S/C25H44O10Si/c1-14(2)25(7,8)36(10,11)35-22-17(28)18(34-23(30)24(4,5)6)19(20(33-22)21(29)31-9)32-16(27)13-12-15(3)26/h14,17-20,22,28H,12-13H2,1-11H3/t17-,18-,19+,20+,22+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate?
methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate has a molecular weight of 532.70 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 46217494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).