methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate

C25H42O9SSi — CID 102307843

IUPACmethyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1OC(C)(C)O[C@@H]([C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C25H42O9SSi/c1-24(2,3)36(9,10)34-20(17-14-12-11-13-15-17)22(30-7)23-21(33-35(8,27)28)18(16-19(26)29-6)31-25(4,5)32-23/h11-15,18,20-23H,16H2,1-10H3/t18-,20-,21-,22+,23-/m1/s1
InChIKeyHFNKNOLGMVPKOV-FUBOCBINSA-N
MW546.76 g/mol
LogP4.19
Rot. Bonds10

About methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate

methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate (PubChem CID 102307843) has the molecular formula C25H42O9SSi and a molecular weight of 546.76 g/mol. Its IUPAC name is methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate
PubChem CID102307843
Molecular FormulaC25H42O9SSi
Molecular Weight546.76 g/mol
Exact Mass546.23
IUPAC Namemethyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1OC(C)(C)O[C@@H]([C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C25H42O9SSi/c1-24(2,3)36(9,10)34-20(17-14-12-11-13-15-17)22(30-7)23-21(33-35(8,27)28)18(16-19(26)29-6)31-25(4,5)32-23/h11-15,18,20-23H,16H2,1-10H3/t18-,20-,21-,22+,23-/m1/s1
InChIKeyHFNKNOLGMVPKOV-FUBOCBINSA-N
XLogP4.19
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134837500
[(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate
CID 134837501
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128
2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11434437
methyl (2R,3S)-4-[(2R,4S,5S,6S)-4,6-dimethoxy-6-(2-methyl-1-phenylmethoxypropan-2-yl)-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 11490557
ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate
CID 135018906
ethyl 2-[(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]acetate
CID 178184643
methyl 3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-[(2S,3R,5S,6R)-6-methyl-3,5-bis(phenylmethoxy)-6-[2-(trifluoromethylsulfonyloxy)prop-2-enyl]oxan-2-yl]butanoate
CID 10985512
methyl (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-phenyl-1,3-dioxan-4-yl]-4-(methoxymethoxy)butanoate
CID 11296464
methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate
CID 20753310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate (CID 102307843) is methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1OC(C)(C)O[C@@H]([C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H]1OS(C)(=O)=O.
What is the InChIKey of methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate?
The InChIKey is HFNKNOLGMVPKOV-FUBOCBINSA-N. The full InChI is InChI=1S/C25H42O9SSi/c1-24(2,3)36(9,10)34-20(17-14-12-11-13-15-17)22(30-7)23-21(33-35(8,27)28)18(16-19(26)29-6)31-25(4,5)32-23/h11-15,18,20-23H,16H2,1-10H3/t18-,20-,21-,22+,23-/m1/s1.
What are the key properties of methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate?
methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate has a molecular weight of 546.76 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,5R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-methylsulfonyloxy-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 102307843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).