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

C24H25F3O10 — CID 54706361

IUPACtetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(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(c3ccccc3C(F)(F)F)C[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C24H25F3O10/c1-34-19(29)14-12-9-11(10-7-5-6-8-13(10)24(25,26)27)15(20(30)35-2)23(33,16(12)21(31)36-3)17(18(14)28)22(32)37-4/h5-8,11-12,15-17,28,33H,9H2,1-4H3/t11?,12-,15+,16+,17?,23+/m0/s1
InChIKeyNFXSWNOQVHIYRO-KKKPJCFQSA-N
MW530.45 g/mol
LogP1.91
Rot. Bonds5

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

tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (PubChem CID 54706361) has the molecular formula C24H25F3O10 and a molecular weight of 530.45 g/mol. Its IUPAC name is tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
PubChem CID54706361
Molecular FormulaC24H25F3O10
Molecular Weight530.45 g/mol
Exact Mass530.14
IUPAC Nametetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(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(c3ccccc3C(F)(F)F)C[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C24H25F3O10/c1-34-19(29)14-12-9-11(10-7-5-6-8-13(10)24(25,26)27)15(20(30)35-2)23(33,16(12)21(31)36-3)17(18(14)28)22(32)37-4/h5-8,11-12,15-17,28,33H,9H2,1-4H3/t11?,12-,15+,16+,17?,23+/m0/s1
InChIKeyNFXSWNOQVHIYRO-KKKPJCFQSA-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 (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The IUPAC name of tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (CID 54706361) is tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(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(c3ccccc3C(F)(F)F)C[C@@H]1[C@@H]2C(=O)OC.
What is the InChIKey of tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The InChIKey is NFXSWNOQVHIYRO-KKKPJCFQSA-N. The full InChI is InChI=1S/C24H25F3O10/c1-34-19(29)14-12-9-11(10-7-5-6-8-13(10)24(25,26)27)15(20(30)35-2)23(33,16(12)21(31)36-3)17(18(14)28)22(32)37-4/h5-8,11-12,15-17,28,33H,9H2,1-4H3/t11?,12-,15+,16+,17?,23+/m0/s1.
What are the key properties of tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
tetramethyl (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(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 (1R,5R,6S,9S)-3,5-dihydroxy-7-[2-(trifluoromethyl)phenyl]bicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is sourced from PubChem (CID 54706361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).