(1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C19H20O5S — CID 23255367

IUPAC(1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCOC1=C(CS(=O)(=O)c2ccc(C)cc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C19H20O5S/c1-3-23-19-13(10-25(21,22)12-6-4-11(2)5-7-12)18(20)16-14-8-9-15(24-14)17(16)19/h4-9,14-17H,3,10H2,1-2H3/t14-,15+,16-,17+/m0/s1
InChIKeyIYAWLPJNIQIVJJ-VVLHAWIVSA-N
MW360.43 g/mol
LogP2.21
Rot. Bonds5

About (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 23255367) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID23255367
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name(1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCOC1=C(CS(=O)(=O)c2ccc(C)cc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C19H20O5S/c1-3-23-19-13(10-25(21,22)12-6-4-11(2)5-7-12)18(20)16-14-8-9-15(24-14)17(16)19/h4-9,14-17H,3,10H2,1-2H3/t14-,15+,16-,17+/m0/s1
InChIKeyIYAWLPJNIQIVJJ-VVLHAWIVSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Phenylthiomethyl-exo-10-oxatricyclo(5,2,1,0,(2,6))deca-4,8-dien-3-one
CID 595110
1-[(2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-yl]ethanone
CID 10618254
Ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate
CID 10782240
ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate
CID 10807926
Ethyl 2-(benzenesulfonylmethyl)-5-methyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate
CID 15324773
(1R,2S,6R,7S)-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 21726047
(1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255366
(1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255373
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255374
(1S,2R,6S,7R)-5-hydroxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255376
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255377
(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255379

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 23255367) is (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CCOC1=C(CS(=O)(=O)c2ccc(C)cc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is IYAWLPJNIQIVJJ-VVLHAWIVSA-N. The full InChI is InChI=1S/C19H20O5S/c1-3-23-19-13(10-25(21,22)12-6-4-11(2)5-7-12)18(20)16-14-8-9-15(24-14)17(16)19/h4-9,14-17H,3,10H2,1-2H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 360.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 23255367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).