(2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane

C50H54F2O9 — CID 67157692

IUPAC(2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
SMILESC=CCOC1O[C@H](CF)[C@@H](O[C@@H]2O[C@H](CF)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H54F2O9/c1-2-28-53-49-47(57-34-39-24-14-6-15-25-39)46(56-33-38-22-12-5-13-23-38)44(42(30-52)59-49)61-50-48(58-35-40-26-16-7-17-27-40)45(55-32-37-20-10-4-11-21-37)43(41(29-51)60-50)54-31-36-18-8-3-9-19-36/h2-27,41-50H,1,28-35H2/t41-,42-,43-,44-,45+,46+,47-,48-,49?,50+/m1/s1
InChIKeyZQHHVNXNIDVKEN-MOBVLCLCSA-N
MW836.97 g/mol
LogP8.89
Rot. Bonds22

About (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane

(2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane (PubChem CID 67157692) has the molecular formula C50H54F2O9 and a molecular weight of 836.97 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
PubChem CID67157692
Molecular FormulaC50H54F2O9
Molecular Weight836.97 g/mol
Exact Mass836.37
IUPAC Name(2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
SMILESC=CCOC1O[C@H](CF)[C@@H](O[C@@H]2O[C@H](CF)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H54F2O9/c1-2-28-53-49-47(57-34-39-24-14-6-15-25-39)46(56-33-38-22-12-5-13-23-38)44(42(30-52)59-49)61-50-48(58-35-40-26-16-7-17-27-40)45(55-32-37-20-10-4-11-21-37)43(41(29-51)60-50)54-31-36-18-8-3-9-19-36/h2-27,41-50H,1,28-35H2/t41-,42-,43-,44-,45+,46+,47-,48-,49?,50+/m1/s1
InChIKeyZQHHVNXNIDVKEN-MOBVLCLCSA-N
XLogP8.89
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.97
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
The IUPAC name of (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane (CID 67157692) is (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane.
What is the SMILES notation for (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
The canonical SMILES for (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane is C=CCOC1O[C@H](CF)[C@@H](O[C@@H]2O[C@H](CF)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
The InChIKey is ZQHHVNXNIDVKEN-MOBVLCLCSA-N. The full InChI is InChI=1S/C50H54F2O9/c1-2-28-53-49-47(57-34-39-24-14-6-15-25-39)46(56-33-38-22-12-5-13-23-38)44(42(30-52)59-49)61-50-48(58-35-40-26-16-7-17-27-40)45(55-32-37-20-10-4-11-21-37)43(41(29-51)60-50)54-31-36-18-8-3-9-19-36/h2-27,41-50H,1,28-35H2/t41-,42-,43-,44-,45+,46+,47-,48-,49?,50+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
(2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane has a molecular weight of 836.97 g/mol, XLogP of 8.89, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-(fluoromethyl)-3-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane is sourced from PubChem (CID 67157692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).