[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate

C21H28O4S — CID 23259832

IUPAC[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C21H28O4S/c1-5-9-18(22)25-19-16(17-12-13-21(19,4)20(17,2)3)14-26(23,24)15-10-7-6-8-11-15/h5-11,16-17,19H,12-14H2,1-4H3/b9-5+/t16-,17+,19+,21-/m0/s1
InChIKeyLGMJTHKHHFQORX-ZUVBWULUSA-N
MW376.52 g/mol
LogP4.02
Rot. Bonds5

About [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate

[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate (PubChem CID 23259832) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
PubChem CID23259832
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C21H28O4S/c1-5-9-18(22)25-19-16(17-12-13-21(19,4)20(17,2)3)14-26(23,24)15-10-7-6-8-11-15/h5-11,16-17,19H,12-14H2,1-4H3/b9-5+/t16-,17+,19+,21-/m0/s1
InChIKeyLGMJTHKHHFQORX-ZUVBWULUSA-N
XLogP4.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate?
The IUPAC name of [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate (CID 23259832) is [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate.
What is the SMILES notation for [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate?
The canonical SMILES for [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate?
The InChIKey is LGMJTHKHHFQORX-ZUVBWULUSA-N. The full InChI is InChI=1S/C21H28O4S/c1-5-9-18(22)25-19-16(17-12-13-21(19,4)20(17,2)3)14-26(23,24)15-10-7-6-8-11-15/h5-11,16-17,19H,12-14H2,1-4H3/b9-5+/t16-,17+,19+,21-/m0/s1.
What are the key properties of [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate?
[(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate has a molecular weight of 376.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-but-2-enoate is sourced from PubChem (CID 23259832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).