(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid

C23H45O10PSi — CID 10030207

IUPAC(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid
SMILESCOC1C[C@@H](C[C@@H](C)C(=O)CP(=O)(OC)OC)[C@@H]([C@@H](OC)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H45O10PSi/c1-15(17(24)14-34(27,30-7)31-8)11-16-12-20(28-5)32-21(16)22(29-6)18(13-19(25)26)33-35(9,10)23(2,3)4/h15-16,18,20-22H,11-14H2,1-10H3,(H,25,26)/t15-,16-,18-,20?,21+,22+/m1/s1
InChIKeyOVTVTAHQZYITBN-PIAAJSAGSA-N
MW540.66 g/mol
LogP4.33
Rot. Bonds15

About (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid

(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid (PubChem CID 10030207) has the molecular formula C23H45O10PSi and a molecular weight of 540.66 g/mol. Its IUPAC name is (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid
PubChem CID10030207
Molecular FormulaC23H45O10PSi
Molecular Weight540.66 g/mol
Exact Mass540.25
IUPAC Name(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid
SMILESCOC1C[C@@H](C[C@@H](C)C(=O)CP(=O)(OC)OC)[C@@H]([C@@H](OC)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H45O10PSi/c1-15(17(24)14-34(27,30-7)31-8)11-16-12-20(28-5)32-21(16)22(29-6)18(13-19(25)26)33-35(9,10)23(2,3)4/h15-16,18,20-22H,11-14H2,1-10H3,(H,25,26)/t15-,16-,18-,20?,21+,22+/m1/s1
InChIKeyOVTVTAHQZYITBN-PIAAJSAGSA-N
XLogP4.33
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272
tert-butyl-[(E,2R,3R)-1-(2,6-dimethoxyoxan-4-yl)-3-methyl-5-trimethylsilylpent-4-en-2-yl]oxy-dimethylsilane
CID 134922656
benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate
CID 57057471
(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 101484701
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88701729
[(2R)-2-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methoxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate
CID 100973678
(E)-1-dimethoxyphosphoryl-3-methyl-6-phenylhex-5-en-2-one
CID 129208127
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylheptanoic acid
CID 15469389
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
ethyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]butanoate
CID 11428385
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one
CID 71514831

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid?
The IUPAC name of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid (CID 10030207) is (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid.
What is the SMILES notation for (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid?
The canonical SMILES for (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid is COC1C[C@@H](C[C@@H](C)C(=O)CP(=O)(OC)OC)[C@@H]([C@@H](OC)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid?
The InChIKey is OVTVTAHQZYITBN-PIAAJSAGSA-N. The full InChI is InChI=1S/C23H45O10PSi/c1-15(17(24)14-34(27,30-7)31-8)11-16-12-20(28-5)32-21(16)22(29-6)18(13-19(25)26)33-35(9,10)23(2,3)4/h15-16,18,20-22H,11-14H2,1-10H3,(H,25,26)/t15-,16-,18-,20?,21+,22+/m1/s1.
What are the key properties of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid?
(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid has a molecular weight of 540.66 g/mol, XLogP of 4.33, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-5-methoxyoxolan-2-yl]-4-methoxybutanoic acid is sourced from PubChem (CID 10030207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).