methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate

C31H28Cl2F3NO12 — CID 71616331

IUPACmethyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cc(-c3ccc(Cl)cc3Cl)cc2n1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H28Cl2F3NO12/c1-13(38)44-12-25-26(45-14(2)39)27(46-15(3)40)28(47-16(4)41)30(48-25)49-37-23-9-17(19-7-6-18(32)10-22(19)33)8-21(31(34,35)36)20(23)11-24(37)29(42)43-5/h6-11,25-28,30H,12H2,1-5H3/t25-,26-,27+,28-,30+/m1/s1
InChIKeyUPSHDKDVMHCSEG-IXMSMLDRSA-N
MW734.46 g/mol
LogP4.93
Rot. Bonds9

About methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate

methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate (PubChem CID 71616331) has the molecular formula C31H28Cl2F3NO12 and a molecular weight of 734.46 g/mol. Its IUPAC name is methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate
PubChem CID71616331
Molecular FormulaC31H28Cl2F3NO12
Molecular Weight734.46 g/mol
Exact Mass733.09
IUPAC Namemethyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cc(-c3ccc(Cl)cc3Cl)cc2n1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H28Cl2F3NO12/c1-13(38)44-12-25-26(45-14(2)39)27(46-15(3)40)28(47-16(4)41)30(48-25)49-37-23-9-17(19-7-6-18(32)10-22(19)33)8-21(31(34,35)36)20(23)11-24(37)29(42)43-5/h6-11,25-28,30H,12H2,1-5H3/t25-,26-,27+,28-,30+/m1/s1
InChIKeyUPSHDKDVMHCSEG-IXMSMLDRSA-N
XLogP4.93
TPSA154.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate?
The IUPAC name of methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate (CID 71616331) is methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate.
What is the SMILES notation for methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate?
The canonical SMILES for methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate is COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccc(Cl)cc3Cl)cc2n1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate?
The InChIKey is UPSHDKDVMHCSEG-IXMSMLDRSA-N. The full InChI is InChI=1S/C31H28Cl2F3NO12/c1-13(38)44-12-25-26(45-14(2)39)27(46-15(3)40)28(47-16(4)41)30(48-25)49-37-23-9-17(19-7-6-18(32)10-22(19)33)8-21(31(34,35)36)20(23)11-24(37)29(42)43-5/h6-11,25-28,30H,12H2,1-5H3/t25-,26-,27+,28-,30+/m1/s1.
What are the key properties of methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate?
methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate has a molecular weight of 734.46 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate is sourced from PubChem (CID 71616331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).