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

C19H20O5S — CID 23255382

IUPAC[(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(CS(=O)(=O)c2ccc(C)cc2)=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C19H20O5S/c1-11-3-5-14(6-4-11)25(21,22)10-13-9-15-16-7-8-17(24-16)18(15)19(13)23-12(2)20/h3-9,15-19H,10H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyLMPYFMJKMVLNBQ-UJWQCDCRSA-N
MW360.43 g/mol
LogP2.21
Rot. Bonds4

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

[(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate (PubChem CID 23255382) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate
PubChem CID23255382
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name[(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(CS(=O)(=O)c2ccc(C)cc2)=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C19H20O5S/c1-11-3-5-14(6-4-11)25(21,22)10-13-9-15-16-7-8-17(24-16)18(15)19(13)23-12(2)20/h3-9,15-19H,10H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyLMPYFMJKMVLNBQ-UJWQCDCRSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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'}

Analyze [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate?
The IUPAC name of [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate (CID 23255382) is [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate?
The canonical SMILES for [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate is CC(=O)O[C@@H]1C(CS(=O)(=O)c2ccc(C)cc2)=C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2O1.
What is the InChIKey of [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate?
The InChIKey is LMPYFMJKMVLNBQ-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H20O5S/c1-11-3-5-14(6-4-11)25(21,22)10-13-9-15-16-7-8-17(24-16)18(15)19(13)23-12(2)20/h3-9,15-19H,10H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate?
[(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate has a molecular weight of 360.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate is sourced from PubChem (CID 23255382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).