[(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate

C34H27F21O18 — CID 6428163

IUPAC[(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CCC(C(C)(C)O[C@H]2O[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)CC1O[C@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C34H27F21O18/c1-8-4-5-9(6-10(8)64-17-14(68-23(59)31(44,45)46)12(66-21(57)29(38,39)40)11(65-17)7-63-20(56)28(35,36)37)27(2,3)73-19-16(70-25(61)33(50,51)52)13(67-22(58)30(41,42)43)15(69-24(60)32(47,48)49)18(71-19)72-26(62)34(53,54)55/h4,9-19H,5-7H2,1-3H3/t9?,10?,11-,12-,13-,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyQFCQZRLAHCHDOF-GTLRBYKPSA-N
MW1122.53 g/mol
LogP5.51
Rot. Bonds13

About [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate

[(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 6428163) has the molecular formula C34H27F21O18 and a molecular weight of 1122.53 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID6428163
Molecular FormulaC34H27F21O18
Molecular Weight1122.53 g/mol
Exact Mass1122.09
IUPAC Name[(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CCC(C(C)(C)O[C@H]2O[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)CC1O[C@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C34H27F21O18/c1-8-4-5-9(6-10(8)64-17-14(68-23(59)31(44,45)46)12(66-21(57)29(38,39)40)11(65-17)7-63-20(56)28(35,36)37)27(2,3)73-19-16(70-25(61)33(50,51)52)13(67-22(58)30(41,42)43)15(69-24(60)32(47,48)49)18(71-19)72-26(62)34(53,54)55/h4,9-19H,5-7H2,1-3H3/t9?,10?,11-,12-,13-,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyQFCQZRLAHCHDOF-GTLRBYKPSA-N
XLogP5.51
TPSA221.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate (CID 6428163) is [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate is CC1=CCC(C(C)(C)O[C@H]2O[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F)CC1O[C@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is QFCQZRLAHCHDOF-GTLRBYKPSA-N. The full InChI is InChI=1S/C34H27F21O18/c1-8-4-5-9(6-10(8)64-17-14(68-23(59)31(44,45)46)12(66-21(57)29(38,39)40)11(65-17)7-63-20(56)28(35,36)37)27(2,3)73-19-16(70-25(61)33(50,51)52)13(67-22(58)30(41,42)43)15(69-24(60)32(47,48)49)18(71-19)72-26(62)34(53,54)55/h4,9-19H,5-7H2,1-3H3/t9?,10?,11-,12-,13-,14+,15-,16+,17+,18+,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1122.53 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-[2-methyl-5-[2-[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-yl]oxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 6428163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).