3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate

C31H34F2O6 — CID 109130355

IUPAC3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate
SMILESC#CC[C@@]1(C(=O)OC(C)(C)C)c2cccc(F)c2C(C(=O)OC(C)C)(C(=O)OC(C)C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C31H34F2O6/c1-9-16-30(26(34)39-29(6,7)8)22-14-11-15-23(33)24(22)31(27(35)37-18(2)3,28(36)38-19(4)5)25(30)20-12-10-13-21(32)17-20/h1,10-15,17-19,25H,16H2,2-8H3/t25-,30-/m1/s1
InChIKeyKKDKIXQFSAQSKW-FYBSXPHGSA-N
MW540.60 g/mol
LogP5.51
Rot. Bonds7

About 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate

3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate (PubChem CID 109130355) has the molecular formula C31H34F2O6 and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate
PubChem CID109130355
Molecular FormulaC31H34F2O6
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Name3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate
SMILESC#CC[C@@]1(C(=O)OC(C)(C)C)c2cccc(F)c2C(C(=O)OC(C)C)(C(=O)OC(C)C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C31H34F2O6/c1-9-16-30(26(34)39-29(6,7)8)22-14-11-15-23(33)24(22)31(27(35)37-18(2)3,28(36)38-19(4)5)25(30)20-12-10-13-21(32)17-20/h1,10-15,17-19,25H,16H2,2-8H3/t25-,30-/m1/s1
InChIKeyKKDKIXQFSAQSKW-FYBSXPHGSA-N
XLogP5.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.51
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate (CID 109130355) is 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-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)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate is C#CC[C@@]1(C(=O)OC(C)(C)C)c2cccc(F)c2C(C(=O)OC(C)C)(C(=O)OC(C)C)[C@@H]1c1cccc(F)c1.
What is the InChIKey of 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate?
The InChIKey is KKDKIXQFSAQSKW-FYBSXPHGSA-N. The full InChI is InChI=1S/C31H34F2O6/c1-9-16-30(26(34)39-29(6,7)8)22-14-11-15-23(33)24(22)31(27(35)37-18(2)3,28(36)38-19(4)5)25(30)20-12-10-13-21(32)17-20/h1,10-15,17-19,25H,16H2,2-8H3/t25-,30-/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate?
3-O-tert-butyl 1-O,1-O'-dipropan-2-yl (2R,3S)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate has a molecular weight of 540.60 g/mol, XLogP of 5.51, 7 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)-7-fluoro-2-(3-fluorophenyl)-3-prop-2-ynyl-2H-indene-1,1,3-tricarboxylate is sourced from PubChem (CID 109130355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).