[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid

C19H32NO8PSi — CID 163608363

IUPAC[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid
SMILESCC1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COP(C)(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32NO8PSi/c1-13-17(28-30(6,7)19(2,3)4)16(12-25-29(5,23)24)27-18(13)26-15-10-8-14(9-11-15)20(21)22/h8-11,13,16-18H,12H2,1-7H3,(H,23,24)/t13?,16-,17+,18+/m1/s1
InChIKeyPWMAZZDYTFFLKU-LLHIWASSSA-N
MW461.52 g/mol
LogP4.56
Rot. Bonds8

About [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid

[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid (PubChem CID 163608363) has the molecular formula C19H32NO8PSi and a molecular weight of 461.52 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid
PubChem CID163608363
Molecular FormulaC19H32NO8PSi
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Name[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid
SMILESCC1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COP(C)(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32NO8PSi/c1-13-17(28-30(6,7)19(2,3)4)16(12-25-29(5,23)24)27-18(13)26-15-10-8-14(9-11-15)20(21)22/h8-11,13,16-18H,12H2,1-7H3,(H,23,24)/t13?,16-,17+,18+/m1/s1
InChIKeyPWMAZZDYTFFLKU-LLHIWASSSA-N
XLogP4.56
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 54150328
[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163957073
[(2R,3S,4R,5S,6R)-2-[(E)-2-diethoxyphosphorylethenyl]-4,5-dimethyl-6-(4-nitrophenoxy)oxan-3-yl]oxy-trimethylsilane
CID 174063684
diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate
CID 174063714
[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
CID 69137536
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxan-3-yl] acetate
CID 101026214
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
CID 131864701
CID 131864701
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid?
The IUPAC name of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid (CID 163608363) is [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid.
What is the SMILES notation for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid?
The canonical SMILES for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid is CC1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COP(C)(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid?
The InChIKey is PWMAZZDYTFFLKU-LLHIWASSSA-N. The full InChI is InChI=1S/C19H32NO8PSi/c1-13-17(28-30(6,7)19(2,3)4)16(12-25-29(5,23)24)27-18(13)26-15-10-8-14(9-11-15)20(21)22/h8-11,13,16-18H,12H2,1-7H3,(H,23,24)/t13?,16-,17+,18+/m1/s1.
What are the key properties of [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid?
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 461.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 163608363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).