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

C81H84FNO14 — CID 87290356

IUPACbenzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)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](COCc3ccccc3)[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/C81H84FNO14/c82-46-69-73(88-51-62-34-16-4-17-35-62)75(89-52-63-36-18-5-19-37-63)77(91-54-65-40-22-7-23-41-65)79(94-69)97-74-71(58-86-49-60-30-12-2-13-31-60)95-80(78(92-55-66-42-24-8-25-43-66)76(74)90-53-64-38-20-6-21-39-64)96-72-68(57-85-48-59-28-10-1-11-29-59)83(81(84)93-56-67-44-26-9-27-45-67)47-70(72)87-50-61-32-14-3-15-33-61/h1-45,68-80H,46-58H2/t68-,69+,70-,71+,72+,73+,74+,75-,76-,77+,78+,79-,80+/m0/s1
InChIKeyZRBFCVSLRGQPHC-CQCRJUOYSA-N
MW1314.55 g/mol
LogP14.14
Rot. Bonds33

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

benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 87290356) has the molecular formula C81H84FNO14 and a molecular weight of 1314.55 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID87290356
Molecular FormulaC81H84FNO14
Molecular Weight1314.55 g/mol
Exact Mass1313.59
IUPAC Namebenzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)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](COCc3ccccc3)[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/C81H84FNO14/c82-46-69-73(88-51-62-34-16-4-17-35-62)75(89-52-63-36-18-5-19-37-63)77(91-54-65-40-22-7-23-41-65)79(94-69)97-74-71(58-86-49-60-30-12-2-13-31-60)95-80(78(92-55-66-42-24-8-25-43-66)76(74)90-53-64-38-20-6-21-39-64)96-72-68(57-85-48-59-28-10-1-11-29-59)83(81(84)93-56-67-44-26-9-27-45-67)47-70(72)87-50-61-32-14-3-15-33-61/h1-45,68-80H,46-58H2/t68-,69+,70-,71+,72+,73+,74+,75-,76-,77+,78+,79-,80+/m0/s1
InChIKeyZRBFCVSLRGQPHC-CQCRJUOYSA-N
XLogP14.14
TPSA140.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.55
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)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,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 87290356) is benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)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,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)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](COCc3ccccc3)[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,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZRBFCVSLRGQPHC-CQCRJUOYSA-N. The full InChI is InChI=1S/C81H84FNO14/c82-46-69-73(88-51-62-34-16-4-17-35-62)75(89-52-63-36-18-5-19-37-63)77(91-54-65-40-22-7-23-41-65)79(94-69)97-74-71(58-86-49-60-30-12-2-13-31-60)95-80(78(92-55-66-42-24-8-25-43-66)76(74)90-53-64-38-20-6-21-39-64)96-72-68(57-85-48-59-28-10-1-11-29-59)83(81(84)93-56-67-44-26-9-27-45-67)47-70(72)87-50-61-32-14-3-15-33-61/h1-45,68-80H,46-58H2/t68-,69+,70-,71+,72+,73+,74+,75-,76-,77+,78+,79-,80+/m0/s1.
What are the key properties of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 1314.55 g/mol, XLogP of 14.14, 33 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87290356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).