benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate

C26H40Cl3NO9Si — CID 58982608

IUPACbenzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
SMILESCC(CO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)C1NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C26H40Cl3NO9Si/c1-16(22(33)35-13-17-10-8-7-9-11-17)12-36-23-19(30-24(34)37-15-26(27,28)29)21(32)20(31)18(39-23)14-38-40(5,6)25(2,3)4/h7-11,16,18-21,23,31-32H,12-15H2,1-6H3,(H,30,34)/t16?,18?,19?,20-,21+,23+/m0/s1
InChIKeyZTSVNDKMIKFVJC-KBHZIQOQSA-N
MW645.05 g/mol
LogP4.32
Rot. Bonds11

About benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate

benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate (PubChem CID 58982608) has the molecular formula C26H40Cl3NO9Si and a molecular weight of 645.05 g/mol. Its IUPAC name is benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
PubChem CID58982608
Molecular FormulaC26H40Cl3NO9Si
Molecular Weight645.05 g/mol
Exact Mass643.15
IUPAC Namebenzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
SMILESCC(CO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)C1NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C26H40Cl3NO9Si/c1-16(22(33)35-13-17-10-8-7-9-11-17)12-36-23-19(30-24(34)37-15-26(27,28)29)21(32)20(31)18(39-23)14-38-40(5,6)25(2,3)4/h7-11,16,18-21,23,31-32H,12-15H2,1-6H3,(H,30,34)/t16?,18?,19?,20-,21+,23+/m0/s1
InChIKeyZTSVNDKMIKFVJC-KBHZIQOQSA-N
XLogP4.32
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.05
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-[(3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 90818352
benzyl (2R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 162525078
benzyl 3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate
CID 71155331
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 134811761
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11828671
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 10843341
[(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 11147342
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
CID 102322591
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-hydroxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 91470926
[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 102125850
2-[[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid
CID 68904139

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate?
The IUPAC name of benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate (CID 58982608) is benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate?
The canonical SMILES for benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate is CC(CO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)C1NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate?
The InChIKey is ZTSVNDKMIKFVJC-KBHZIQOQSA-N. The full InChI is InChI=1S/C26H40Cl3NO9Si/c1-16(22(33)35-13-17-10-8-7-9-11-17)12-36-23-19(30-24(34)37-15-26(27,28)29)21(32)20(31)18(39-23)14-38-40(5,6)25(2,3)4/h7-11,16,18-21,23,31-32H,12-15H2,1-6H3,(H,30,34)/t16?,18?,19?,20-,21+,23+/m0/s1.
What are the key properties of benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate?
benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate has a molecular weight of 645.05 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2R,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydroxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 58982608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).