2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate

C23H29F3O8 — CID 102311244

IUPAC2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
SMILESC=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]2[C@H](C(=O)OCC(F)(F)F)[C@@H]1C(=O)OCC
InChIInChI=1S/C23H29F3O8/c1-6-31-18(27)16-13(5)12(4)14-9-22(20(29)32-7-2,21(30)33-8-3)10-15(14)17(16)19(28)34-11-23(24,25)26/h14-17H,4-11H2,1-3H3/t14-,15+,16+,17-/m0/s1
InChIKeyHJGKSLMHZLRTHZ-HZMVEIRTSA-N
MW490.47 g/mol
LogP3.15
Rot. Bonds8

About 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate

2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate (PubChem CID 102311244) has the molecular formula C23H29F3O8 and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
PubChem CID102311244
Molecular FormulaC23H29F3O8
Molecular Weight490.47 g/mol
Exact Mass490.18
IUPAC Name2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
SMILESC=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]2[C@H](C(=O)OCC(F)(F)F)[C@@H]1C(=O)OCC
InChIInChI=1S/C23H29F3O8/c1-6-31-18(27)16-13(5)12(4)14-9-22(20(29)32-7-2,21(30)33-8-3)10-15(14)17(16)19(28)34-11-23(24,25)26/h14-17H,4-11H2,1-3H3/t14-,15+,16+,17-/m0/s1
InChIKeyHJGKSLMHZLRTHZ-HZMVEIRTSA-N
XLogP3.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate with MolForge

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Related Compounds

tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 54576551
4-O-tert-butyl 2-O,2-O',5-O-triethyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 102311243
2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 134946601
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 134947948
dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 135069438
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-(2,2,2-trifluoroethyl) (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 72198123
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-(2,2,2-trifluoroethyl) 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113482
tetraethyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 101807275
diethyl (3aR,7aS)-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 102062461
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113480
4-O,5-O-ditert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113481
2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113487

Frequently Asked Questions

What is the IUPAC name of 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate?
The IUPAC name of 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate (CID 102311244) is 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate.
What is the SMILES notation for 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate?
The canonical SMILES for 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate is C=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]2[C@H](C(=O)OCC(F)(F)F)[C@@H]1C(=O)OCC.
What is the InChIKey of 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate?
The InChIKey is HJGKSLMHZLRTHZ-HZMVEIRTSA-N. The full InChI is InChI=1S/C23H29F3O8/c1-6-31-18(27)16-13(5)12(4)14-9-22(20(29)32-7-2,21(30)33-8-3)10-15(14)17(16)19(28)34-11-23(24,25)26/h14-17H,4-11H2,1-3H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate?
2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate has a molecular weight of 490.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate is sourced from PubChem (CID 102311244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).