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

C24H33F3O8 — CID 102113482

IUPAC5-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
SMILESC=C1CC(C(=O)OC(C)(C)C)C(C(=O)OCC(F)(F)F)C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C24H33F3O8/c1-7-32-20(30)23(21(31)33-8-2)10-15-13(3)9-14(18(28)35-22(4,5)6)17(16(15)11-23)19(29)34-12-24(25,26)27/h14-17H,3,7-12H2,1-2,4-6H3
InChIKeyFQSYRHAPWMWPSO-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.76
Rot. Bonds7

About 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

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 (PubChem CID 102113482) has the molecular formula C24H33F3O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID102113482
Molecular FormulaC24H33F3O8
Molecular Weight506.51 g/mol
Exact Mass506.21
IUPAC Name5-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
SMILESC=C1CC(C(=O)OC(C)(C)C)C(C(=O)OCC(F)(F)F)C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C24H33F3O8/c1-7-32-20(30)23(21(31)33-8-2)10-15-13(3)9-14(18(28)35-22(4,5)6)17(16(15)11-23)19(29)34-12-24(25,26)27/h14-17H,3,7-12H2,1-2,4-6H3
InChIKeyFQSYRHAPWMWPSO-UHFFFAOYSA-N
XLogP3.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.76
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
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
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
methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate
CID 59051144
tetraethyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 101807275
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
5-O-tert-butyl 2-O,2-O'-diethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,5-tricarboxylate
CID 102113486
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC(C(=O)OC(C)(C)C)C(C(=O)OCC(F)(F)F)C2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of 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?
The InChIKey is FQSYRHAPWMWPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3O8/c1-7-32-20(30)23(21(31)33-8-2)10-15-13(3)9-14(18(28)35-22(4,5)6)17(16(15)11-23)19(29)34-12-24(25,26)27/h14-17H,3,7-12H2,1-2,4-6H3.
What are the key properties of 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?
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 has a molecular weight of 506.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102113482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).