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

C21H26O4S — CID 102212824

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate
SMILESCC=C=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C21H26O4S/c1-4-5-11-19(22)25-18-14-16-12-13-21(18,20(16,2)3)15-26(23,24)17-9-7-6-8-10-17/h4,6-11,16,18H,12-15H2,1-3H3/t5?,16-,18-,21-/m1/s1
InChIKeyDFYKUNZRQPBFCX-ZMESMLIASA-N
MW374.50 g/mol
LogP3.93
Rot. Bonds5

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

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate (PubChem CID 102212824) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate
PubChem CID102212824
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate
SMILESCC=C=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C21H26O4S/c1-4-5-11-19(22)25-18-14-16-12-13-21(18,20(16,2)3)15-26(23,24)17-9-7-6-8-10-17/h4,6-11,16,18H,12-15H2,1-3H3/t5?,16-,18-,21-/m1/s1
InChIKeyDFYKUNZRQPBFCX-ZMESMLIASA-N
XLogP3.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.93
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

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-lambda5-phosphanylidene)acetate
CID 12103243
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] buta-2,3-dienoate
CID 49788827
[1-(Benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-lambda5-phosphanylidene)acetate
CID 72808901
(1R,4R,7S)-1,7-Dimethyl-7-(phenylsulfonylmethyl)spiro[bicyclo[2.2.1]heptane-2,2'-1,3-dioxolane]
CID 91346939
(+)-(1s)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838116
(-)-(1r)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838156
[(2S,4aS,7R)-7-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] acetate
CID 132521797
2-Bicyclo[2.2.1]heptanyl 3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
CID 75494970
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
CID 98886980
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
CID 98886981
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
CID 98886982
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl] (2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
CID 98886983

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate?
The IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate (CID 102212824) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate.
What is the SMILES notation for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate?
The canonical SMILES for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate is CC=C=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate?
The InChIKey is DFYKUNZRQPBFCX-ZMESMLIASA-N. The full InChI is InChI=1S/C21H26O4S/c1-4-5-11-19(22)25-18-14-16-12-13-21(18,20(16,2)3)15-26(23,24)17-9-7-6-8-10-17/h4,6-11,16,18H,12-15H2,1-3H3/t5?,16-,18-,21-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate has a molecular weight of 374.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate is sourced from PubChem (CID 102212824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).