3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate

C36H39F3O6 — CID 109130352

IUPAC3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)c2ccccc2[C@@](Cc2ccc(C(F)(F)F)cc2)(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C36H39F3O6/c1-22(2)43-31(41)35(32(42)44-23(3)4)28-16-12-11-15-27(28)34(30(40)45-33(5,6)7,29(35)25-13-9-8-10-14-25)21-24-17-19-26(20-18-24)36(37,38)39/h8-20,22-23,29H,21H2,1-7H3/t29-,34-/m1/s1
InChIKeyJPPQCMCXDKVSCG-ANHUGMMASA-N
MW624.70 g/mol
LogP7.47
Rot. Bonds8

About 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate

3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate (PubChem CID 109130352) has the molecular formula C36H39F3O6 and a molecular weight of 624.70 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate
PubChem CID109130352
Molecular FormulaC36H39F3O6
Molecular Weight624.70 g/mol
Exact Mass624.27
IUPAC Name3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)c2ccccc2[C@@](Cc2ccc(C(F)(F)F)cc2)(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C36H39F3O6/c1-22(2)43-31(41)35(32(42)44-23(3)4)28-16-12-11-15-27(28)34(30(40)45-33(5,6)7,29(35)25-13-9-8-10-14-25)21-24-17-19-26(20-18-24)36(37,38)39/h8-20,22-23,29H,21H2,1-7H3/t29-,34-/m1/s1
InChIKeyJPPQCMCXDKVSCG-ANHUGMMASA-N
XLogP7.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate (CID 109130352) is 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)c2ccccc2[C@@](Cc2ccc(C(F)(F)F)cc2)(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate?
The InChIKey is JPPQCMCXDKVSCG-ANHUGMMASA-N. The full InChI is InChI=1S/C36H39F3O6/c1-22(2)43-31(41)35(32(42)44-23(3)4)28-16-12-11-15-27(28)34(30(40)45-33(5,6)7,29(35)25-13-9-8-10-14-25)21-24-17-19-26(20-18-24)36(37,38)39/h8-20,22-23,29H,21H2,1-7H3/t29-,34-/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate?
3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate has a molecular weight of 624.70 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,1,3-tricarboxylate is sourced from PubChem (CID 109130352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).