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

C36H34F5NO10 — CID 90322087

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

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 90322087) has the molecular formula C36H34F5NO10 and a molecular weight of 735.65 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 90322087
• Molecular Formula: C36H34F5NO10
• Molecular Weight: 735.65 g/mol
• Exact Mass: 735.21
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: CC[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](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C36H34F5NO10/c1-5-25-16(2)31(49-17(3)43)33(50-18(4)44)35(51-25)47-15-24(34(45)52-32-29(40)27(38)26(37)28(39)30(32)41)42-36(46)48-14-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,16,23-25,31,33,35H,5,14-15H2,1-4H3,(H,42,46)/t16-,24+,25-,31+,33-,35-/m1/s1
• InChIKey: QDYMVOHQKVQXLZ-RVPUZDDQSA-N
• XLogP: 5.85
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 90322087) is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

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

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC[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](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.

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

The InChIKey is QDYMVOHQKVQXLZ-RVPUZDDQSA-N. The full InChI is InChI=1S/C36H34F5NO10/c1-5-25-16(2)31(49-17(3)43)33(50-18(4)44)35(51-25)47-15-24(34(45)52-32-29(40)27(38)26(37)28(39)30(32)41)42-36(46)48-14-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,16,23-25,31,33,35H,5,14-15H2,1-4H3,(H,42,46)/t16-,24+,25-,31+,33-,35-/m1/s1.

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

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 735.65 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 90322087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).