tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

C24H25F3O10 — CID 54733009

IUPACtetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@@H]1C[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]2C(=O)OC
InChIInChI=1S/C24H25F3O10/c1-34-19(29)14-13-9-12(10-5-7-11(8-6-10)24(25,26)27)15(20(30)35-2)23(33,16(13)21(31)36-3)17(18(14)28)22(32)37-4/h5-8,12-13,15-17,28,33H,9H2,1-4H3/t12-,13-,15-,16-,17?,23-/m1/s1
InChIKeyZBGIYMWAGFIGPK-DZMOZQEXSA-N
MW530.45 g/mol
LogP1.91
Rot. Bonds5

About tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (PubChem CID 54733009) has the molecular formula C24H25F3O10 and a molecular weight of 530.45 g/mol. Its IUPAC name is tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
PubChem CID54733009
Molecular FormulaC24H25F3O10
Molecular Weight530.45 g/mol
Exact Mass530.14
IUPAC Nametetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@@H]1C[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]2C(=O)OC
InChIInChI=1S/C24H25F3O10/c1-34-19(29)14-13-9-12(10-5-7-11(8-6-10)24(25,26)27)15(20(30)35-2)23(33,16(13)21(31)36-3)17(18(14)28)22(32)37-4/h5-8,12-13,15-17,28,33H,9H2,1-4H3/t12-,13-,15-,16-,17?,23-/m1/s1
InChIKeyZBGIYMWAGFIGPK-DZMOZQEXSA-N
XLogP1.91
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate with MolForge

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Related Compounds

tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
CID 54733008
tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
CID 54688699
methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 142488724
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate
CID 15813207
dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1073796
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
dimethyl 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221
methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539187
methoxymethylazanide;2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 159697418
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The IUPAC name of tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (CID 54733009) is tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.
What is the SMILES notation for tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The canonical SMILES for tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is COC(=O)C1=C(O)C(C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@@H]1C[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]2C(=O)OC.
What is the InChIKey of tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The InChIKey is ZBGIYMWAGFIGPK-DZMOZQEXSA-N. The full InChI is InChI=1S/C24H25F3O10/c1-34-19(29)14-13-9-12(10-5-7-11(8-6-10)24(25,26)27)15(20(30)35-2)23(33,16(13)21(31)36-3)17(18(14)28)22(32)37-4/h5-8,12-13,15-17,28,33H,9H2,1-4H3/t12-,13-,15-,16-,17?,23-/m1/s1.
What are the key properties of tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate has a molecular weight of 530.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1S,5R,6S,7S,9S)-3,5-dihydroxy-7-[4-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is sourced from PubChem (CID 54733009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).