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

C23H30O4S — CID 11211810

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate
SMILESCC(C)C=C=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C23H30O4S/c1-17(2)9-8-12-21(24)27-20-15-18-13-14-23(20,22(18,3)4)16-28(25,26)19-10-6-5-7-11-19/h5-7,9-12,17-18,20H,13-16H2,1-4H3/t8?,18-,20-,23-/m1/s1
InChIKeyDXMBLMXFAFPRFE-ZAOXYJOXSA-N
MW402.56 g/mol
LogP4.57
Rot. Bonds6

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

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate (PubChem CID 11211810) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate
PubChem CID11211810
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate
SMILESCC(C)C=C=CC(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C23H30O4S/c1-17(2)9-8-12-21(24)27-20-15-18-13-14-23(20,22(18,3)4)16-28(25,26)19-10-6-5-7-11-19/h5-7,9-12,17-18,20H,13-16H2,1-4H3/t8?,18-,20-,23-/m1/s1
InChIKeyDXMBLMXFAFPRFE-ZAOXYJOXSA-N
XLogP4.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.57
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,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate
CID 102212824
(+)-(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate?
The IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate (CID 11211810) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate.
What is the SMILES notation for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate?
The canonical SMILES for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate is CC(C)C=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] 5-methylhexa-2,3-dienoate?
The InChIKey is DXMBLMXFAFPRFE-ZAOXYJOXSA-N. The full InChI is InChI=1S/C23H30O4S/c1-17(2)9-8-12-21(24)27-20-15-18-13-14-23(20,22(18,3)4)16-28(25,26)19-10-6-5-7-11-19/h5-7,9-12,17-18,20H,13-16H2,1-4H3/t8?,18-,20-,23-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate has a molecular weight of 402.56 g/mol, XLogP of 4.57, 6 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] 5-methylhexa-2,3-dienoate is sourced from PubChem (CID 11211810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).