[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate

C30H32FNO12 — CID 11671713

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate (PubChem CID 11671713) has the molecular formula C30H32FNO12 and a molecular weight of 617.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate
• PubChem CID: 11671713
• Molecular Formula: C30H32FNO12
• Molecular Weight: 617.58 g/mol
• Exact Mass: 617.19
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate
• SMILES: CC(=O)OC[C@H]1O[C@H](OC(=O)[C@H](CO)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H32FNO12/c1-15(34)39-14-24-26(41-16(2)35)27(42-17(3)36)25(31)29(43-24)44-28(37)23(12-33)32-30(38)40-13-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-27,29,33H,12-14H2,1-3H3,(H,32,38)/t23-,24+,25+,26+,27+,29+/m0/s1
• InChIKey: FNUREXYWXJPOHW-VUKPHJNGSA-N
• XLogP: 1.92
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.58
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate (CID 11671713) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate is CC(=O)OC[C@H]1O[C@H](OC(=O)[C@H](CO)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is FNUREXYWXJPOHW-VUKPHJNGSA-N. The full InChI is InChI=1S/C30H32FNO12/c1-15(34)39-14-24-26(41-16(2)35)27(42-17(3)36)25(31)29(43-24)44-28(37)23(12-33)32-30(38)40-13-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-27,29,33H,12-14H2,1-3H3,(H,32,38)/t23-,24+,25+,26+,27+,29+/m0/s1.

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

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate has a molecular weight of 617.58 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate is sourced from PubChem (CID 11671713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).