[(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

C38H41FO6Si — CID 101077973

IUPAC[(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESC=Cc1ccc(C[Si](C)(C)OC[C@H]2OC(F)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C38H41FO6Si/c1-4-28-20-22-31(23-21-28)27-46(2,3)43-26-33-34(41-24-29-14-8-5-9-15-29)35(42-25-30-16-10-6-11-17-30)36(37(39)44-33)45-38(40)32-18-12-7-13-19-32/h4-23,33-37H,1,24-27H2,2-3H3/t33-,34-,35+,36-,37?/m1/s1
InChIKeyTZKZXMYCGHHJNK-YGMGGQQPSA-N
MW640.82 g/mol
LogP7.72
Rot. Bonds14

About [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

[(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (PubChem CID 101077973) has the molecular formula C38H41FO6Si and a molecular weight of 640.82 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
PubChem CID101077973
Molecular FormulaC38H41FO6Si
Molecular Weight640.82 g/mol
Exact Mass640.27
IUPAC Name[(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESC=Cc1ccc(C[Si](C)(C)OC[C@H]2OC(F)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C38H41FO6Si/c1-4-28-20-22-31(23-21-28)27-46(2,3)43-26-33-34(41-24-29-14-8-5-9-15-29)35(42-25-30-16-10-6-11-17-30)36(37(39)44-33)45-38(40)32-18-12-7-13-19-32/h4-23,33-37H,1,24-27H2,2-3H3/t33-,34-,35+,36-,37?/m1/s1
InChIKeyTZKZXMYCGHHJNK-YGMGGQQPSA-N
XLogP7.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 101077968
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate
CID 101128904
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11977109
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate
CID 59982649
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11974198
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (CID 101077973) is [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is C=Cc1ccc(C[Si](C)(C)OC[C@H]2OC(F)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The InChIKey is TZKZXMYCGHHJNK-YGMGGQQPSA-N. The full InChI is InChI=1S/C38H41FO6Si/c1-4-28-20-22-31(23-21-28)27-46(2,3)43-26-33-34(41-24-29-14-8-5-9-15-29)35(42-25-30-16-10-6-11-17-30)36(37(39)44-33)45-38(40)32-18-12-7-13-19-32/h4-23,33-37H,1,24-27H2,2-3H3/t33-,34-,35+,36-,37?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
[(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate has a molecular weight of 640.82 g/mol, XLogP of 7.72, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-2-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 101077973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).