[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

C24H41NO9SSi — CID 10951728

IUPAC[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@H](CO)NC(=O)OCc2ccccc2)[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)O1
InChIInChI=1S/C24H41NO9SSi/c1-23(2,3)36(7,8)31-16-19(34-35(6,28)29)21-20(32-24(4,5)33-21)18(14-26)25-22(27)30-15-17-12-10-9-11-13-17/h9-13,18-21,26H,14-16H2,1-8H3,(H,25,27)/t18-,19+,20+,21+/m0/s1
InChIKeyKSLNHYPZUNWHPJ-DOIPELPJSA-N
MW547.74 g/mol
LogP3.16
Rot. Bonds11

About [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (PubChem CID 10951728) has the molecular formula C24H41NO9SSi and a molecular weight of 547.74 g/mol. Its IUPAC name is [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
PubChem CID10951728
Molecular FormulaC24H41NO9SSi
Molecular Weight547.74 g/mol
Exact Mass547.23
IUPAC Name[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@H](CO)NC(=O)OCc2ccccc2)[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)O1
InChIInChI=1S/C24H41NO9SSi/c1-23(2,3)36(7,8)31-16-19(34-35(6,28)29)21-20(32-24(4,5)33-21)18(14-26)25-22(27)30-15-17-12-10-9-11-13-17/h9-13,18-21,26H,14-16H2,1-8H3,(H,25,27)/t18-,19+,20+,21+/m0/s1
InChIKeyKSLNHYPZUNWHPJ-DOIPELPJSA-N
XLogP3.16
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 53.16
H-Bond Donors ≤ 52
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 [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate with MolForge

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Related Compounds

[(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate
CID 54598006
[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926125
[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926662
[(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate
CID 134835028
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate
CID 134849402
(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(methoxymethoxymethyl)-1,3-oxazolidin-2-one
CID 134971254
CbzNH(-2d)Hex3Ac4Ac6Ac-O-TBDMS
CID 135018750
CbzNH(-2d)Hex-O-TBDMS
CID 135018811
benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135018812
CbzNH(-2d)[Bn(-6)]Hex3Ac-O-TBDMS
CID 135018814
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983853
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983854

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The IUPAC name of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (CID 10951728) is [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is CC1(C)O[C@H]([C@H](CO)NC(=O)OCc2ccccc2)[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)O1.
What is the InChIKey of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The InChIKey is KSLNHYPZUNWHPJ-DOIPELPJSA-N. The full InChI is InChI=1S/C24H41NO9SSi/c1-23(2,3)36(7,8)31-16-19(34-35(6,28)29)21-20(32-24(4,5)33-21)18(14-26)25-22(27)30-15-17-12-10-9-11-13-17/h9-13,18-21,26H,14-16H2,1-8H3,(H,25,27)/t18-,19+,20+,21+/m0/s1.
What are the key properties of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate has a molecular weight of 547.74 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is sourced from PubChem (CID 10951728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).