[(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate

C27H30O4S — CID 101370178

IUPAC[(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@H](OC(=O)C=C=CCc1ccccc1)C2
InChIInChI=1S/C27H30O4S/c1-26(2)22-17-18-27(26,20-32(29,30)23-14-7-4-8-15-23)24(19-22)31-25(28)16-10-9-13-21-11-5-3-6-12-21/h3-9,11-12,14-16,22,24H,13,17-20H2,1-2H3/t10?,22-,24-,27+/m1/s1
InChIKeySGNQOXYFVOHZGS-DAYADPOXSA-N
MW450.60 g/mol
LogP5.15
Rot. Bonds7

About [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate

[(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate (PubChem CID 101370178) has the molecular formula C27H30O4S and a molecular weight of 450.60 g/mol. Its IUPAC name is [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate.

Molecular Properties

Compound Name[(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate
PubChem CID101370178
Molecular FormulaC27H30O4S
Molecular Weight450.60 g/mol
Exact Mass450.19
IUPAC Name[(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@H](OC(=O)C=C=CCc1ccccc1)C2
InChIInChI=1S/C27H30O4S/c1-26(2)22-17-18-27(26,20-32(29,30)23-14-7-4-8-15-23)24(19-22)31-25(28)16-10-9-13-21-11-5-3-6-12-21/h3-9,11-12,14-16,22,24H,13,17-20H2,1-2H3/t10?,22-,24-,27+/m1/s1
InChIKeySGNQOXYFVOHZGS-DAYADPOXSA-N
XLogP5.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethyl-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
CID 11262522
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate
CID 15965832
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 11734509
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
CID 101392434
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 10950453
N,N-dicyclohexyl-1-[(4R)-7,7-dimethyl-2-phenoxy-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 91089560
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 10915941
O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate
CID 10471272

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate?
The IUPAC name of [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate (CID 101370178) is [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate.
What is the SMILES notation for [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate?
The canonical SMILES for [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate is CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@H](OC(=O)C=C=CCc1ccccc1)C2.
What is the InChIKey of [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate?
The InChIKey is SGNQOXYFVOHZGS-DAYADPOXSA-N. The full InChI is InChI=1S/C27H30O4S/c1-26(2)22-17-18-27(26,20-32(29,30)23-14-7-4-8-15-23)24(19-22)31-25(28)16-10-9-13-21-11-5-3-6-12-21/h3-9,11-12,14-16,22,24H,13,17-20H2,1-2H3/t10?,22-,24-,27+/m1/s1.
What are the key properties of [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate?
[(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate has a molecular weight of 450.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate is sourced from PubChem (CID 101370178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).