benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate

C99H130Cl3NO22 — CID 118439303

About benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate

benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 118439303) has the molecular formula C99H130Cl3NO22 and a molecular weight of 1792.47 g/mol. Its IUPAC name is benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 118439303
• Molecular Formula: C99H130Cl3NO22
• Molecular Weight: 1792.47 g/mol
• Exact Mass: 1789.82
• IUPAC Name: benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate
• SMILES: CC1C(C)[C@@H](C)[C@H](C)O[C@H]1O[C@H]1C(C(=O)OCc2ccccc2)O[C@@H](O[C@@H]2C(C)[C@H](OC3C(C)[C@@H](C)[C@H](C)O[C@H]3OC3C(C)[C@@H](C)[C@H](C)O[C@H]3O[C@H]3C(C(=O)OCc4ccccc4)O[C@@H](O[C@@H]4C(NC(=O)C(Cl)(Cl)Cl)[C@H](C)OC(COCc5ccccc5)[C@@H]4C)C(OCc4ccccc4)[C@H]3C)OC(COCc3ccccc3)[C@@H]2C)C(OCc2ccccc2)[C@H]1C
• InChI: InChI=1S/C99H130Cl3NO22/c1-55-56(2)67(13)114-92(61(55)7)120-82-64(10)84(109-49-73-39-27-19-28-40-73)94(124-88(82)90(104)111-51-75-43-31-21-32-44-75)118-80-62(8)78(54-108-48-72-37-25-18-26-38-72)117-93(66(80)12)122-86-59(5)57(3)69(15)116-97(86)123-87-60(6)58(4)68(14)115-96(87)121-83-65(11)85(110-50-74-41-29-20-30-42-74)95(125-89(83)91(105)112-52-76-45-33-22-34-46-76)119-81-63(9)77(53-107-47-71-35-23-17-24-36-71)113-70(16)79(81)103-98(106)99(100,101)102/h17-46,55-70,77-89,92-97H,47-54H2,1-16H3,(H,103,106)/t55?,56-,57-,58-,59?,60?,61?,62+,63+,64+,65+,66?,67+,68+,69+,70+,77?,78?,79?,80+,81+,82-,83-,84?,85?,86?,87?,88?,89?,92+,93+,94-,95-,96+,97+/m1/s1
• InChIKey: BWUZJOFNHGXIHU-UJASOTNSSA-N
• XLogP: 17.07
• TPSA: 238.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.47
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate (CID 118439303) is benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate is CC1C(C)[C@@H](C)[C@H](C)O[C@H]1O[C@H]1C(C(=O)OCc2ccccc2)O[C@@H](O[C@@H]2C(C)[C@H](OC3C(C)[C@@H](C)[C@H](C)O[C@H]3OC3C(C)[C@@H](C)[C@H](C)O[C@H]3O[C@H]3C(C(=O)OCc4ccccc4)O[C@@H](O[C@@H]4C(NC(=O)C(Cl)(Cl)Cl)[C@H](C)OC(COCc5ccccc5)[C@@H]4C)C(OCc4ccccc4)[C@H]3C)OC(COCc3ccccc3)[C@@H]2C)C(OCc2ccccc2)[C@H]1C.

What is the InChIKey of benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is BWUZJOFNHGXIHU-UJASOTNSSA-N. The full InChI is InChI=1S/C99H130Cl3NO22/c1-55-56(2)67(13)114-92(61(55)7)120-82-64(10)84(109-49-73-39-27-19-28-40-73)94(124-88(82)90(104)111-51-75-43-31-21-32-44-75)118-80-62(8)78(54-108-48-72-37-25-18-26-38-72)117-93(66(80)12)122-86-59(5)57(3)69(15)116-97(86)123-87-60(6)58(4)68(14)115-96(87)121-83-65(11)85(110-50-74-41-29-20-30-42-74)95(125-89(83)91(105)112-52-76-45-33-22-34-46-76)119-81-63(9)77(53-107-47-71-35-23-17-24-36-71)113-70(16)79(81)103-98(106)99(100,101)102/h17-46,55-70,77-89,92-97H,47-54H2,1-16H3,(H,103,106)/t55?,56-,57-,58-,59?,60?,61?,62+,63+,64+,65+,66?,67+,68+,69+,70+,77?,78?,79?,80+,81+,82-,83-,84?,85?,86?,87?,88?,89?,92+,93+,94-,95-,96+,97+/m1/s1.

What are the key properties of benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate?

benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1792.47 g/mol, XLogP of 17.07, 33 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 118439303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).