tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate

C33H41FO6 — CID 86287548

IUPACtripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate
SMILESCC(C)=CC[C@@]1(C(=O)OC(C)C)c2ccc(C)cc2C(C(=O)OC(C)C)(C(=O)OC(C)C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C33H41FO6/c1-19(2)15-16-32(29(35)38-20(3)4)26-14-13-23(9)17-27(26)33(30(36)39-21(5)6,31(37)40-22(7)8)28(32)24-11-10-12-25(34)18-24/h10-15,17-18,20-22,28H,16H2,1-9H3/t28-,32-/m1/s1
InChIKeyLINCRLSDQNGIPS-AKGWNBJDSA-N
MW552.68 g/mol
LogP6.62
Rot. Bonds9

About tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate

tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate (PubChem CID 86287548) has the molecular formula C33H41FO6 and a molecular weight of 552.68 g/mol. Its IUPAC name is tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate
PubChem CID86287548
Molecular FormulaC33H41FO6
Molecular Weight552.68 g/mol
Exact Mass552.29
IUPAC Nametripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate
SMILESCC(C)=CC[C@@]1(C(=O)OC(C)C)c2ccc(C)cc2C(C(=O)OC(C)C)(C(=O)OC(C)C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C33H41FO6/c1-19(2)15-16-32(29(35)38-20(3)4)26-14-13-23(9)17-27(26)33(30(36)39-21(5)6,31(37)40-22(7)8)28(32)24-11-10-12-25(34)18-24/h10-15,17-18,20-22,28H,16H2,1-9H3/t28-,32-/m1/s1
InChIKeyLINCRLSDQNGIPS-AKGWNBJDSA-N
XLogP6.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.62
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate?
The IUPAC name of tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate (CID 86287548) is tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate.
What is the SMILES notation for tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate?
The canonical SMILES for tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate is CC(C)=CC[C@@]1(C(=O)OC(C)C)c2ccc(C)cc2C(C(=O)OC(C)C)(C(=O)OC(C)C)[C@@H]1c1cccc(F)c1.
What is the InChIKey of tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate?
The InChIKey is LINCRLSDQNGIPS-AKGWNBJDSA-N. The full InChI is InChI=1S/C33H41FO6/c1-19(2)15-16-32(29(35)38-20(3)4)26-14-13-23(9)17-27(26)33(30(36)39-21(5)6,31(37)40-22(7)8)28(32)24-11-10-12-25(34)18-24/h10-15,17-18,20-22,28H,16H2,1-9H3/t28-,32-/m1/s1.
What are the key properties of tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate?
tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate has a molecular weight of 552.68 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tripropan-2-yl (2R,3S)-2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-enyl)-2H-indene-1,1,3-tricarboxylate is sourced from PubChem (CID 86287548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).