methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate

C34H48O10SSi — CID 10919486

IUPACmethyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate
SMILESCOCO[C@H]1[C@H]([C@H](OC(=O)c2ccccc2)[C@H]2COC(C)(C)O2)O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H48O10SSi/c1-32(2,3)46(8,9)44-25-20-34(31(36)38-7,45-24-18-14-11-15-19-24)43-29(27(25)39-22-37-6)28(26-21-40-33(4,5)42-26)41-30(35)23-16-12-10-13-17-23/h10-19,25-29H,20-22H2,1-9H3/t25-,26+,27+,28+,29+,34+/m0/s1
InChIKeyPQTYHPQUGBIXDM-XWDKLUHHSA-N
MW676.90 g/mol
LogP6.19
Rot. Bonds12

About methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 10919486) has the molecular formula C34H48O10SSi and a molecular weight of 676.90 g/mol. Its IUPAC name is methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate
PubChem CID10919486
Molecular FormulaC34H48O10SSi
Molecular Weight676.90 g/mol
Exact Mass676.27
IUPAC Namemethyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate
SMILESCOCO[C@H]1[C@H]([C@H](OC(=O)c2ccccc2)[C@H]2COC(C)(C)O2)O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H48O10SSi/c1-32(2,3)46(8,9)44-25-20-34(31(36)38-7,45-24-18-14-11-15-19-24)43-29(27(25)39-22-37-6)28(26-21-40-33(4,5)42-26)41-30(35)23-16-12-10-13-17-23/h10-19,25-29H,20-22H2,1-9H3/t25-,26+,27+,28+,29+,34+/m0/s1
InChIKeyPQTYHPQUGBIXDM-XWDKLUHHSA-N
XLogP6.19
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
CID 101180163
methyl (2S,4S,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
CID 134973425
methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate
CID 11377348
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
methyl (2R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134996745
methyl (2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11467742
methyl (5R,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 70671200
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate
CID 5461830
methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
CID 101122344
methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 157266373

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate (CID 10919486) is methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate is COCO[C@H]1[C@H]([C@H](OC(=O)c2ccccc2)[C@H]2COC(C)(C)O2)O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is PQTYHPQUGBIXDM-XWDKLUHHSA-N. The full InChI is InChI=1S/C34H48O10SSi/c1-32(2,3)46(8,9)44-25-20-34(31(36)38-7,45-24-18-14-11-15-19-24)43-29(27(25)39-22-37-6)28(26-21-40-33(4,5)42-26)41-30(35)23-16-12-10-13-17-23/h10-19,25-29H,20-22H2,1-9H3/t25-,26+,27+,28+,29+,34+/m0/s1.
What are the key properties of methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 676.90 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 10919486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).