[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate

C44H44F2O4 — CID 101611794

IUPAC[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate
SMILESCC(C)C(=C(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)/C=C/C(=O)CC(=O)CC(=O)O[C@@H]3[C@H]4CC[C@@]([C@@H]3C5=CC=CC6=CC=CC=C65)(C4(C)C)C
InChIInChI=1S/C44H44F2O4/c1-27(2)35(40(29-13-17-31(45)18-14-29)30-15-19-32(46)20-16-30)22-21-33(47)25-34(48)26-39(49)50-42-38-23-24-44(5,43(38,3)4)41(42)37-12-8-10-28-9-6-7-11-36(28)37/h6-22,27,38,41-42H,23-26H2,1-5H3/b22-21+/t38-,41-,42-,44+/m1/s1
InChIKeyUOBGMHSGVCTHBX-ISAOKRNYSA-N
MW674.80 g/mol
LogP11.60
Rot. Bonds12

About [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate (PubChem CID 101611794) has the molecular formula C44H44F2O4 and a molecular weight of 674.80 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate
PubChem CID101611794
Molecular FormulaC44H44F2O4
Molecular Weight674.80 g/mol
Exact Mass674.32
IUPAC Name[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate
SMILESCC(C)C(=C(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)/C=C/C(=O)CC(=O)CC(=O)O[C@@H]3[C@H]4CC[C@@]([C@@H]3C5=CC=CC6=CC=CC=C65)(C4(C)C)C
InChIInChI=1S/C44H44F2O4/c1-27(2)35(40(29-13-17-31(45)18-14-29)30-15-19-32(46)20-16-30)22-21-33(47)25-34(48)26-39(49)50-42-38-23-24-44(5,43(38,3)4)41(42)37-12-8-10-28-9-6-7-11-36(28)37/h6-22,27,38,41-42H,23-26H2,1-5H3/b22-21+/t38-,41-,42-,44+/m1/s1
InChIKeyUOBGMHSGVCTHBX-ISAOKRNYSA-N
XLogP11.60
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity1270

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate
CID 54363382
[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57020716
[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57050521
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57212419
[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate
CID 57232593
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57238355
2-Phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate
CID 123407510
3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134461919
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-oxohept-6-enoate
CID 13916933
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 11005539
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 15099132
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 7-(4-methylphenyl)-3,5-dioxohept-6-enoate
CID 53903961

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate?
The IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate (CID 101611794) is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate.
What is the SMILES notation for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate?
The canonical SMILES for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate is CC(C)C(=C(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)/C=C/C(=O)CC(=O)CC(=O)O[C@@H]3[C@H]4CC[C@@]([C@@H]3C5=CC=CC6=CC=CC=C65)(C4(C)C)C.
What is the InChIKey of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate?
The InChIKey is UOBGMHSGVCTHBX-ISAOKRNYSA-N. The full InChI is InChI=1S/C44H44F2O4/c1-27(2)35(40(29-13-17-31(45)18-14-29)30-15-19-32(46)20-16-30)22-21-33(47)25-34(48)26-39(49)50-42-38-23-24-44(5,43(38,3)4)41(42)37-12-8-10-28-9-6-7-11-36(28)37/h6-22,27,38,41-42H,23-26H2,1-5H3/b22-21+/t38-,41-,42-,44+/m1/s1.
What are the key properties of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate?
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate has a molecular weight of 674.80 g/mol, XLogP of 11.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate is sourced from PubChem (CID 101611794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).