(2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C36H31F5N4O12 — CID 10996413

About (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 10996413) has the molecular formula C36H31F5N4O12 and a molecular weight of 806.65 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 10996413
• Molecular Formula: C36H31F5N4O12
• Molecular Weight: 806.65 g/mol
• Exact Mass: 806.19
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: CC(=O)OC[C@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C36H31F5N4O12/c1-15(46)51-14-24-31(54-16(2)47)33(55-17(3)48)30(44-45-42)35(56-24)52-13-23(34(49)57-32-28(40)26(38)25(37)27(39)29(32)41)43-36(50)53-12-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-24,30-31,33,35H,12-14H2,1-3H3,(H,43,50)/t23-,24+,30+,31-,33+,35-/m0/s1
• InChIKey: UTHQLPIERXGVBG-WYJVBCQFSA-N
• XLogP: 5.04
• TPSA: 210.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 10996413) is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(=O)OC[C@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is UTHQLPIERXGVBG-WYJVBCQFSA-N. The full InChI is InChI=1S/C36H31F5N4O12/c1-15(46)51-14-24-31(54-16(2)47)33(55-17(3)48)30(44-45-42)35(56-24)52-13-23(34(49)57-32-28(40)26(38)25(37)27(39)29(32)41)43-36(50)53-12-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-24,30-31,33,35H,12-14H2,1-3H3,(H,43,50)/t23-,24+,30+,31-,33+,35-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 806.65 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10996413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).