2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane

C25H35FO4Si — CID 54085834

IUPAC2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane
SMILESC[C@@H]1O[C@H](OCC[Si](C)(C)C)[C@@H](F)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H35FO4Si/c1-19-23(28-17-20-11-7-5-8-12-20)24(29-18-21-13-9-6-10-14-21)22(26)25(30-19)27-15-16-31(2,3)4/h5-14,19,22-25H,15-18H2,1-4H3/t19-,22-,23+,24-,25-/m0/s1
InChIKeyMQJRFOXWNJCIGG-BNFFBFCJSA-N
MW446.64 g/mol
LogP5.59
Rot. Bonds10

About 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane

2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane (PubChem CID 54085834) has the molecular formula C25H35FO4Si and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane
PubChem CID54085834
Molecular FormulaC25H35FO4Si
Molecular Weight446.64 g/mol
Exact Mass446.23
IUPAC Name2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane
SMILESC[C@@H]1O[C@H](OCC[Si](C)(C)C)[C@@H](F)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H35FO4Si/c1-19-23(28-17-20-11-7-5-8-12-20)24(29-18-21-13-9-6-10-14-21)22(26)25(30-19)27-15-16-31(2,3)4/h5-14,19,22-25H,15-18H2,1-4H3/t19-,22-,23+,24-,25-/m0/s1
InChIKeyMQJRFOXWNJCIGG-BNFFBFCJSA-N
XLogP5.59
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane?
The IUPAC name of 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane (CID 54085834) is 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane.
What is the SMILES notation for 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane?
The canonical SMILES for 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane is C[C@@H]1O[C@H](OCC[Si](C)(C)C)[C@@H](F)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane?
The InChIKey is MQJRFOXWNJCIGG-BNFFBFCJSA-N. The full InChI is InChI=1S/C25H35FO4Si/c1-19-23(28-17-20-11-7-5-8-12-20)24(29-18-21-13-9-6-10-14-21)22(26)25(30-19)27-15-16-31(2,3)4/h5-14,19,22-25H,15-18H2,1-4H3/t19-,22-,23+,24-,25-/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane?
2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane has a molecular weight of 446.64 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R,6S)-3-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl-trimethylsilane is sourced from PubChem (CID 54085834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).