[(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate

C21H33FO5Si — CID 134950417

IUPAC[(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)F
InChIInChI=1S/C21H33FO5Si/c1-15(23)25-19-21(5,22)18(27-28(6,7)20(2,3)4)17(26-19)14-24-13-16-11-9-8-10-12-16/h8-12,17-19H,13-14H2,1-7H3/t17-,18-,19?,21-/m1/s1
InChIKeyCEMQPUWEFZTXEH-KNLKJWTQSA-N
MW412.57 g/mol
LogP4.61
Rot. Bonds7

About [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate

[(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate (PubChem CID 134950417) has the molecular formula C21H33FO5Si and a molecular weight of 412.57 g/mol. Its IUPAC name is [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
PubChem CID134950417
Molecular FormulaC21H33FO5Si
Molecular Weight412.57 g/mol
Exact Mass412.21
IUPAC Name[(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)F
InChIInChI=1S/C21H33FO5Si/c1-15(23)25-19-21(5,22)18(27-28(6,7)20(2,3)4)17(26-19)14-24-13-16-11-9-8-10-12-16/h8-12,17-19H,13-14H2,1-7H3/t17-,18-,19?,21-/m1/s1
InChIKeyCEMQPUWEFZTXEH-KNLKJWTQSA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-3,4-Bis(benzyloxy)-5-((benzyloxy)methyl)tetrahydrofuran-2-yl acetate
CID 562057
Benzyl 2,3,4,6-Tetra-O-acetyl-beta-D-Glucopyranoside
CID 2728829
1-Propanol,2-[(1-oxopropoxy)methoxy]-3-(phenylmethoxy)-,propanoate
CID 9862041
benzyl 2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methoxy]acetate
CID 12192989
benzyl 2-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methoxy]acetate
CID 44438932
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate
CID 163044451
(4-Acetyloxy-5-fluoro-2-methyl-6-phenylmethoxyoxan-3-yl) acetate
CID 21260917
D-Ribofuranose, 2-deoxy-2-fluoro-3,5-bis-O-(phenylmethyl)-, acetate
CID 101748371
Benzyl 2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside
CID 3797448
Bn(-2)[Tf(-3)][TBDMS(-5)]b-Xylf1Me
CID 13941339
(3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134933951
tert-butyl-[[(2R,3R,4S,5R)-3-fluoro-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-dimethylsilane
CID 134934548

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate?
The IUPAC name of [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate (CID 134950417) is [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate is CC(=O)OC1O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)F.
What is the InChIKey of [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate?
The InChIKey is CEMQPUWEFZTXEH-KNLKJWTQSA-N. The full InChI is InChI=1S/C21H33FO5Si/c1-15(23)25-19-21(5,22)18(27-28(6,7)20(2,3)4)17(26-19)14-24-13-16-11-9-8-10-12-16/h8-12,17-19H,13-14H2,1-7H3/t17-,18-,19?,21-/m1/s1.
What are the key properties of [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate?
[(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate has a molecular weight of 412.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate is sourced from PubChem (CID 134950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).