benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C74H77F2NO13 — CID 87290371

IUPACbenzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](CF)[C@@H](O[C@@H]3O[C@H](CF)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C74H77F2NO13/c75-41-62-66(81-46-55-29-13-3-14-30-55)68(82-47-56-31-15-4-16-32-56)70(84-49-58-35-19-6-20-36-58)73(87-62)90-67-63(42-76)88-72(71(85-50-59-37-21-7-22-38-59)69(67)83-48-57-33-17-5-18-34-57)89-65-61(52-79-44-53-25-9-1-10-26-53)77(74(78)86-51-60-39-23-8-24-40-60)43-64(65)80-45-54-27-11-2-12-28-54/h1-40,61-73H,41-52H2/t61-,62+,63+,64-,65+,66+,67+,68-,69-,70+,71+,72+,73-/m0/s1
InChIKeyGJFNRSWQWXRWKD-ZXLJELFPSA-N
MW1226.42 g/mol
LogP12.90
Rot. Bonds30

About benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 87290371) has the molecular formula C74H77F2NO13 and a molecular weight of 1226.42 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID87290371
Molecular FormulaC74H77F2NO13
Molecular Weight1226.42 g/mol
Exact Mass1225.54
IUPAC Namebenzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](CF)[C@@H](O[C@@H]3O[C@H](CF)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C74H77F2NO13/c75-41-62-66(81-46-55-29-13-3-14-30-55)68(82-47-56-31-15-4-16-32-56)70(84-49-58-35-19-6-20-36-58)73(87-62)90-67-63(42-76)88-72(71(85-50-59-37-21-7-22-38-59)69(67)83-48-57-33-17-5-18-34-57)89-65-61(52-79-44-53-25-9-1-10-26-53)77(74(78)86-51-60-39-23-8-24-40-60)43-64(65)80-45-54-27-11-2-12-28-54/h1-40,61-73H,41-52H2/t61-,62+,63+,64-,65+,66+,67+,68-,69-,70+,71+,72+,73-/m0/s1
InChIKeyGJFNRSWQWXRWKD-ZXLJELFPSA-N
XLogP12.90
TPSA131.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.42
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 87290371) is benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](CF)[C@@H](O[C@@H]3O[C@H](CF)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is GJFNRSWQWXRWKD-ZXLJELFPSA-N. The full InChI is InChI=1S/C74H77F2NO13/c75-41-62-66(81-46-55-29-13-3-14-30-55)68(82-47-56-31-15-4-16-32-56)70(84-49-58-35-19-6-20-36-58)73(87-62)90-67-63(42-76)88-72(71(85-50-59-37-21-7-22-38-59)69(67)83-48-57-33-17-5-18-34-57)89-65-61(52-79-44-53-25-9-1-10-26-53)77(74(78)86-51-60-39-23-8-24-40-60)43-64(65)80-45-54-27-11-2-12-28-54/h1-40,61-73H,41-52H2/t61-,62+,63+,64-,65+,66+,67+,68-,69-,70+,71+,72+,73-/m0/s1.
What are the key properties of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 1226.42 g/mol, XLogP of 12.90, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87290371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).