N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine

C56H67Cl3N4O15 — CID 89368828

About N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine

N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine (PubChem CID 89368828) has the molecular formula C56H67Cl3N4O15 and a molecular weight of 1142.52 g/mol. Its IUPAC name is N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine.

Molecular Properties

• Compound Name: N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine
• PubChem CID: 89368828
• Molecular Formula: C56H67Cl3N4O15
• Molecular Weight: 1142.52 g/mol
• Exact Mass: 1140.37
• IUPAC Name: N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine
• SMILES: CC1C(O[C@@H]2OCC3(COCc4ccccc4)O[C@@H](c4ccccc4)O[C@H]23)[C@H](OCc2ccccc2)CO[C@H]1O[C@H]1C(C)O[C@@H](OC2C(C)[C@@H](N=[N+]=[N-])C(COCc3ccccc3)O[C@@H]2ONC(Cl)(Cl)Cl)C2OC(C)(C)OC21
• InChI: InChI=1S/C56H67Cl3N4O15/c1-33-42(61-63-60)40(29-64-26-36-18-10-6-11-19-36)70-52(78-62-56(57,58)59)44(33)72-51-47-46(75-54(4,5)76-47)45(35(3)69-51)73-49-34(2)43(41(30-67-49)66-28-38-22-14-8-15-23-38)71-53-48-55(32-68-53,31-65-27-37-20-12-7-13-21-37)77-50(74-48)39-24-16-9-17-25-39/h6-25,33-35,40-53,62H,26-32H2,1-5H3/t33?,34?,35?,40?,41-,42-,43?,44?,45+,46?,47?,48-,49+,50+,51+,52-,53+,55?/m1/s1
• InChIKey: UGCIBAURXYAHMB-YKYQNMGZSA-N
• XLogP: 9.52
• TPSA: 199.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.52
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine?

The IUPAC name of N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine (CID 89368828) is N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine.

What is the SMILES notation for N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine?

The canonical SMILES for N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine is CC1C(O[C@@H]2OCC3(COCc4ccccc4)O[C@@H](c4ccccc4)O[C@H]23)[C@H](OCc2ccccc2)CO[C@H]1O[C@H]1C(C)O[C@@H](OC2C(C)[C@@H](N=[N+]=[N-])C(COCc3ccccc3)O[C@@H]2ONC(Cl)(Cl)Cl)C2OC(C)(C)OC21.

What is the InChIKey of N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine?

The InChIKey is UGCIBAURXYAHMB-YKYQNMGZSA-N. The full InChI is InChI=1S/C56H67Cl3N4O15/c1-33-42(61-63-60)40(29-64-26-36-18-10-6-11-19-36)70-52(78-62-56(57,58)59)44(33)72-51-47-46(75-54(4,5)76-47)45(35(3)69-51)73-49-34(2)43(41(30-67-49)66-28-38-22-14-8-15-23-38)71-53-48-55(32-68-53,31-65-27-37-20-12-7-13-21-37)77-50(74-48)39-24-16-9-17-25-39/h6-25,33-35,40-53,62H,26-32H2,1-5H3/t33?,34?,35?,40?,41-,42-,43?,44?,45+,46?,47?,48-,49+,50+,51+,52-,53+,55?/m1/s1.

What are the key properties of N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine?

N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine has a molecular weight of 1142.52 g/mol, XLogP of 9.52, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-azido-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,1,1-trichloromethanamine is sourced from PubChem (CID 89368828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).