[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate

C28H39NO9Si — CID 11238344

IUPAC[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H39NO9Si/c1-28(2,3)39(5,6)37-18-21(29-27(34)36-17-19-13-9-7-10-14-19)24(22(30)23(31)26(33)35-4)38-25(32)20-15-11-8-12-16-20/h7-16,21-24,30-31H,17-18H2,1-6H3,(H,29,34)/t21-,22-,23-,24+/m1/s1
InChIKeyNWIPJECRHZNUIP-YCAMKHIRSA-N
MW561.70 g/mol
LogP3.42
Rot. Bonds12

About [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate

[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate (PubChem CID 11238344) has the molecular formula C28H39NO9Si and a molecular weight of 561.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
PubChem CID11238344
Molecular FormulaC28H39NO9Si
Molecular Weight561.70 g/mol
Exact Mass561.24
IUPAC Name[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H39NO9Si/c1-28(2,3)39(5,6)37-18-21(29-27(34)36-17-19-13-9-7-10-14-19)24(22(30)23(31)26(33)35-4)38-25(32)20-15-11-8-12-16-20/h7-16,21-24,30-31H,17-18H2,1-6H3,(H,29,34)/t21-,22-,23-,24+/m1/s1
InChIKeyNWIPJECRHZNUIP-YCAMKHIRSA-N
XLogP3.42
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)pentan-3-yl] benzoate
CID 42646421
[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate
CID 134852258
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10918211
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate
CID 24800995
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate (CID 11238344) is [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate is COC(=O)[C@H](O)[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate?
The InChIKey is NWIPJECRHZNUIP-YCAMKHIRSA-N. The full InChI is InChI=1S/C28H39NO9Si/c1-28(2,3)39(5,6)37-18-21(29-27(34)36-17-19-13-9-7-10-14-19)24(22(30)23(31)26(33)35-4)38-25(32)20-15-11-8-12-16-20/h7-16,21-24,30-31H,17-18H2,1-6H3,(H,29,34)/t21-,22-,23-,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate?
[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate has a molecular weight of 561.70 g/mol, XLogP of 3.42, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate is sourced from PubChem (CID 11238344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).