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

C74H78FNO13 — CID 140526809

IUPACbenzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OC3C(OCc4ccccc4)CN(C(=O)OCc4ccccc4)C3CF)O[C@@H]2COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C74H78FNO13/c1-53-65(80-46-56-30-14-4-15-31-56)68(81-47-57-32-16-5-17-33-57)70(83-49-59-36-20-7-21-37-59)72(86-53)89-67-64(52-78-44-54-26-10-2-11-27-54)87-73(71(84-50-60-38-22-8-23-39-60)69(67)82-48-58-34-18-6-19-35-58)88-66-62(42-75)76(74(77)85-51-61-40-24-9-25-41-61)43-63(66)79-45-55-28-12-3-13-29-55/h2-41,53,62-73H,42-52H2,1H3/t53-,62?,63?,64-,65-,66?,67-,68+,69+,70-,71-,72+,73-/m1/s1
InChIKeyFFIRXINYABPPEX-LUHJQCAZSA-N
MW1208.43 g/mol
LogP12.95
Rot. Bonds29

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

benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 140526809) has the molecular formula C74H78FNO13 and a molecular weight of 1208.43 g/mol. Its IUPAC name is benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID140526809
Molecular FormulaC74H78FNO13
Molecular Weight1208.43 g/mol
Exact Mass1207.55
IUPAC Namebenzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OC3C(OCc4ccccc4)CN(C(=O)OCc4ccccc4)C3CF)O[C@@H]2COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C74H78FNO13/c1-53-65(80-46-56-30-14-4-15-31-56)68(81-47-57-32-16-5-17-33-57)70(83-49-59-36-20-7-21-37-59)72(86-53)89-67-64(52-78-44-54-26-10-2-11-27-54)87-73(71(84-50-60-38-22-8-23-39-60)69(67)82-48-58-34-18-6-19-35-58)88-66-62(42-75)76(74(77)85-51-61-40-24-9-25-41-61)43-63(66)79-45-55-28-12-3-13-29-55/h2-41,53,62-73H,42-52H2,1H3/t53-,62?,63?,64-,65-,66?,67-,68+,69+,70-,71-,72+,73-/m1/s1
InChIKeyFFIRXINYABPPEX-LUHJQCAZSA-N
XLogP12.95
TPSA131.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.43
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

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Related Compounds

Galactose, 2-acetamido-2-deoxy-1,3,4,6-tetrabenzyl-
CID 314448
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 56954329
alpha-d-Glucopyranoside, phenylmethyl 2-(acetylamino)-2,6-dideoxy-6-fluoro-3,4-bis-O-(phenylmethyl)-
CID 14017608
tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
CID 58123175
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 58123226
N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide
CID 58123234
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 68105270
N-[(E,2S,3R)-3-fluoro-1-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide
CID 68105272
tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
CID 68105276
benzyl N-[(3S,4S,5R,6R)-6-(fluoromethyl)-2,4,5-tris(phenylmethoxy)oxan-3-yl]carbamate
CID 68384826
benzyl N-[(2S,3S,4R,5S,6S)-6-(fluoromethyl)-2,4,5-tris(phenylmethoxy)oxan-3-yl]carbamate
CID 68384827
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602923

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate (CID 140526809) is benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate is C[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OC3C(OCc4ccccc4)CN(C(=O)OCc4ccccc4)C3CF)O[C@@H]2COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is FFIRXINYABPPEX-LUHJQCAZSA-N. The full InChI is InChI=1S/C74H78FNO13/c1-53-65(80-46-56-30-14-4-15-31-56)68(81-47-57-32-16-5-17-33-57)70(83-49-59-36-20-7-21-37-59)72(86-53)89-67-64(52-78-44-54-26-10-2-11-27-54)87-73(71(84-50-60-38-22-8-23-39-60)69(67)82-48-58-34-18-6-19-35-58)88-66-62(42-75)76(74(77)85-51-61-40-24-9-25-41-61)43-63(66)79-45-55-28-12-3-13-29-55/h2-41,53,62-73H,42-52H2,1H3/t53-,62?,63?,64-,65-,66?,67-,68+,69+,70-,71-,72+,73-/m1/s1.
What are the key properties of benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate?
benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 1208.43 g/mol, XLogP of 12.95, 29 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 140526809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).