(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate

C39H36F5NO14 — CID 100933513

About (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate (PubChem CID 100933513) has the molecular formula C39H36F5NO14 and a molecular weight of 837.70 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate
• PubChem CID: 100933513
• Molecular Formula: C39H36F5NO14
• Molecular Weight: 837.70 g/mol
• Exact Mass: 837.21
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C39H36F5NO14/c1-16(54-38-36(57-20(5)49)35(56-19(4)48)33(55-18(3)47)26(58-38)15-52-17(2)46)32(37(50)59-34-30(43)28(41)27(40)29(42)31(34)44)45-39(51)53-14-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-13,16,25-26,32-33,35-36,38H,14-15H2,1-5H3,(H,45,51)/t16-,26-,32+,33-,35+,36+,38+/m1/s1
• InChIKey: FRISGGIMPIFHGZ-KXBPPNKNSA-N
• XLogP: 4.68
• TPSA: 188.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate (CID 100933513) is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate?

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

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate?

The InChIKey is FRISGGIMPIFHGZ-KXBPPNKNSA-N. The full InChI is InChI=1S/C39H36F5NO14/c1-16(54-38-36(57-20(5)49)35(56-19(4)48)33(55-18(3)47)26(58-38)15-52-17(2)46)32(37(50)59-34-30(43)28(41)27(40)29(42)31(34)44)45-39(51)53-14-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-13,16,25-26,32-33,35-36,38H,14-15H2,1-5H3,(H,45,51)/t16-,26-,32+,33-,35+,36+,38+/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate?

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate has a molecular weight of 837.70 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate is sourced from PubChem (CID 100933513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).