dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

C25H21F3O6 — CID 134846305

IUPACdimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(c3ccccc3)OC(=O)[C@H]2[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3O6/c1-32-22(30)24(23(31)33-2)13-16-12-18(14-6-4-3-5-7-14)34-21(29)19(16)20(24)15-8-10-17(11-9-15)25(26,27)28/h3-12,16,19-20H,13H2,1-2H3/t16-,19-,20+/m1/s1
InChIKeyBBVVZSKUNWXASX-AHRSYUTCSA-N
MW474.43 g/mol
LogP4.36
Rot. Bonds4

About dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 134846305) has the molecular formula C25H21F3O6 and a molecular weight of 474.43 g/mol. Its IUPAC name is dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID134846305
Molecular FormulaC25H21F3O6
Molecular Weight474.43 g/mol
Exact Mass474.13
IUPAC Namedimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(c3ccccc3)OC(=O)[C@H]2[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3O6/c1-32-22(30)24(23(31)33-2)13-16-12-18(14-6-4-3-5-7-14)34-21(29)19(16)20(24)15-8-10-17(11-9-15)25(26,27)28/h3-12,16,19-20H,13H2,1-2H3/t16-,19-,20+/m1/s1
InChIKeyBBVVZSKUNWXASX-AHRSYUTCSA-N
XLogP4.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.36
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'}

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Related Compounds

Methyl 2-methyl-5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 118720746
3-O-benzyl 1-O-methyl 2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 69999500
Dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate
CID 122550809
Bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428984
Dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane
CID 145154816
Trimethyl 3-(4-fluorophenyl)-1-phenyl-5,7-dihydrocyclopenta[c]pyran-4a,6,6-tricarboxylate
CID 153531250
dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate
CID 16719488
dibenzyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 102171527
dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 102186321
dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 132539449
dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 132539451
dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 132539454

Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 134846305) is dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C=C(c3ccccc3)OC(=O)[C@H]2[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is BBVVZSKUNWXASX-AHRSYUTCSA-N. The full InChI is InChI=1S/C25H21F3O6/c1-32-22(30)24(23(31)33-2)13-16-12-18(14-6-4-3-5-7-14)34-21(29)19(16)20(24)15-8-10-17(11-9-15)25(26,27)28/h3-12,16,19-20H,13H2,1-2H3/t16-,19-,20+/m1/s1.
What are the key properties of dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 474.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 134846305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).