2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate

C44H75F3O14 — CID 139442153

About 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate

2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate (PubChem CID 139442153) has the molecular formula C44H75F3O14 and a molecular weight of 885.06 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate
• PubChem CID: 139442153
• Molecular Formula: C44H75F3O14
• Molecular Weight: 885.06 g/mol
• Exact Mass: 884.51
• IUPAC Name: 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate
• SMILES: CC(C)=CC1C(COC(=O)C2O[C@@H](C(C)(C)OCCC(C)(C)O[C@@H]3C(C(=O)OCC(F)(F)F)O[C@@H](C(C)(C)OC(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2OC(C)(C)C(C)C)C1(C)C
• InChI: InChI=1S/C44H75F3O14/c1-22(2)19-25-26(40(25,9)10)20-54-37(52)34-32(61-41(11,12)23(3)4)28(49)29(50)35(57-34)42(13,14)56-18-17-39(7,8)60-31-27(48)30(51)36(43(15,16)59-24(5)6)58-33(31)38(53)55-21-44(45,46)47/h19,23-36,48-51H,17-18,20-21H2,1-16H3/t25?,26?,27-,28-,29+,30+,31+,32+,33?,34?,35-,36-/m1/s1
• InChIKey: MIULVAAJHCUAHZ-QVAAUCHQSA-N
• XLogP: 5.22
• TPSA: 188.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.06
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate (CID 139442153) is 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate is CC(C)=CC1C(COC(=O)C2O[C@@H](C(C)(C)OCCC(C)(C)O[C@@H]3C(C(=O)OCC(F)(F)F)O[C@@H](C(C)(C)OC(C)C)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2OC(C)(C)C(C)C)C1(C)C.

What is the InChIKey of 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate?

The InChIKey is MIULVAAJHCUAHZ-QVAAUCHQSA-N. The full InChI is InChI=1S/C44H75F3O14/c1-22(2)19-25-26(40(25,9)10)20-54-37(52)34-32(61-41(11,12)23(3)4)28(49)29(50)35(57-34)42(13,14)56-18-17-39(7,8)60-31-27(48)30(51)36(43(15,16)59-24(5)6)58-33(31)38(53)55-21-44(45,46)47/h19,23-36,48-51H,17-18,20-21H2,1-16H3/t25?,26?,27-,28-,29+,30+,31+,32+,33?,34?,35-,36-/m1/s1.

What are the key properties of 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate?

2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate has a molecular weight of 885.06 g/mol, XLogP of 5.22, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate is sourced from PubChem (CID 139442153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).