benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

C42H46Cl3NO15 — CID 146661098

About benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (PubChem CID 146661098) has the molecular formula C42H46Cl3NO15 and a molecular weight of 911.18 g/mol. Its IUPAC name is benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
• PubChem CID: 146661098
• Molecular Formula: C42H46Cl3NO15
• Molecular Weight: 911.18 g/mol
• Exact Mass: 909.19
• IUPAC Name: benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
• SMILES: [H]/N=C(/OC1O[C@H](C(=O)OCc2ccccc2)C(O[C@H]2OC(COCc3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[C@H](OC)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C42H46Cl3NO15/c1-24(47)55-31-30(23-52-20-27-14-8-5-9-15-27)58-39(36(33(31)56-25(2)48)53-21-28-16-10-6-11-17-28)59-34-32(51-4)37(57-26(3)49)40(61-41(46)42(43,44)45)60-35(34)38(50)54-22-29-18-12-7-13-19-29/h5-19,30-37,39-40,46H,20-23H2,1-4H3/b46-41+/t30?,31-,32+,33+,34?,35+,36-,37-,39-,40?/m1/s1
• InChIKey: KGKVPEMVGRUNKR-UQUQRULZSA-N
• XLogP: 5.54
• TPSA: 193.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.18
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

The IUPAC name of benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (CID 146661098) is benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

What is the SMILES notation for benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

The canonical SMILES for benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is [H]/N=C(/OC1O[C@H](C(=O)OCc2ccccc2)C(O[C@H]2OC(COCc3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[C@H](OC)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.

What is the InChIKey of benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

The InChIKey is KGKVPEMVGRUNKR-UQUQRULZSA-N. The full InChI is InChI=1S/C42H46Cl3NO15/c1-24(47)55-31-30(23-52-20-27-14-8-5-9-15-27)58-39(36(33(31)56-25(2)48)53-21-28-16-10-6-11-17-28)59-34-32(51-4)37(57-26(3)49)40(61-41(46)42(43,44)45)60-35(34)38(50)54-22-29-18-12-7-13-19-29/h5-19,30-37,39-40,46H,20-23H2,1-4H3/b46-41+/t30?,31-,32+,33+,34?,35+,36-,37-,39-,40?/m1/s1.

What are the key properties of benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate has a molecular weight of 911.18 g/mol, XLogP of 5.54, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is sourced from PubChem (CID 146661098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).