(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C81H82FNO15 — CID 139999599

IUPAC(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O[C@H]3[C@H](F)CN(C(=O)OC(=O)C(O)(c4ccccc4)c4ccccc4)[C@@H]3COCc3ccccc3)O[C@@H]2COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C81H82FNO15/c1-57-70(89-50-60-33-15-4-16-34-60)73(90-51-61-35-17-5-18-36-61)75(92-53-63-39-21-7-22-40-63)77(94-57)97-72-69(56-88-49-59-31-13-3-14-32-59)95-78(76(93-54-64-41-23-8-24-42-64)74(72)91-52-62-37-19-6-20-38-62)96-71-67(82)47-83(68(71)55-87-48-58-29-11-2-12-30-58)80(85)98-79(84)81(86,65-43-25-9-26-44-65)66-45-27-10-28-46-66/h2-46,57,67-78,86H,47-56H2,1H3/t57-,67-,68-,69-,70-,71+,72-,73+,74+,75-,76-,77-,78-/m1/s1
InChIKeySFFBEJKGBXPZHT-BDLNAZNFSA-N
MW1328.54 g/mol
LogP13.21
Rot. Bonds30

About (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 139999599) has the molecular formula C81H82FNO15 and a molecular weight of 1328.54 g/mol. Its IUPAC name is (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID139999599
Molecular FormulaC81H82FNO15
Molecular Weight1328.54 g/mol
Exact Mass1327.57
IUPAC Name(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O[C@H]3[C@H](F)CN(C(=O)OC(=O)C(O)(c4ccccc4)c4ccccc4)[C@@H]3COCc3ccccc3)O[C@@H]2COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C81H82FNO15/c1-57-70(89-50-60-33-15-4-16-34-60)73(90-51-61-35-17-5-18-36-61)75(92-53-63-39-21-7-22-40-63)77(94-57)97-72-69(56-88-49-59-31-13-3-14-32-59)95-78(76(93-54-64-41-23-8-24-42-64)74(72)91-52-62-37-19-6-20-38-62)96-71-67(82)47-83(68(71)55-87-48-58-29-11-2-12-30-58)80(85)98-79(84)81(86,65-43-25-9-26-44-65)66-45-27-10-28-46-66/h2-46,57,67-78,86H,47-56H2,1H3/t57-,67-,68-,69-,70-,71+,72-,73+,74+,75-,76-,77-,78-/m1/s1
InChIKeySFFBEJKGBXPZHT-BDLNAZNFSA-N
XLogP13.21
TPSA168.37 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.54
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 139999599) is (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is C[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O[C@H]3[C@H](F)CN(C(=O)OC(=O)C(O)(c4ccccc4)c4ccccc4)[C@@H]3COCc3ccccc3)O[C@@H]2COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is SFFBEJKGBXPZHT-BDLNAZNFSA-N. The full InChI is InChI=1S/C81H82FNO15/c1-57-70(89-50-60-33-15-4-16-34-60)73(90-51-61-35-17-5-18-36-61)75(92-53-63-39-21-7-22-40-63)77(94-57)97-72-69(56-88-49-59-31-13-3-14-32-59)95-78(76(93-54-64-41-23-8-24-42-64)74(72)91-52-62-37-19-6-20-38-62)96-71-67(82)47-83(68(71)55-87-48-58-29-11-2-12-30-58)80(85)98-79(84)81(86,65-43-25-9-26-44-65)66-45-27-10-28-46-66/h2-46,57,67-78,86H,47-56H2,1H3/t57-,67-,68-,69-,70-,71+,72-,73+,74+,75-,76-,77-,78-/m1/s1.
What are the key properties of (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 1328.54 g/mol, XLogP of 13.21, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,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-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139999599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).