(3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole

C17H20O4S — CID 70099709

IUPAC(3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole
SMILESCc1ccc(S(=O)(=O)C2[C@H]3[C@@H]4OC(C)(C)O[C@@H]4C=C[C@@H]23)cc1
InChIInChI=1S/C17H20O4S/c1-10-4-6-11(7-5-10)22(18,19)16-12-8-9-13-15(14(12)16)21-17(2,3)20-13/h4-9,12-16H,1-3H3/t12-,13-,14-,15-,16?/m1/s1
InChIKeyMYSGPZXWZTXLMM-XIHUBIEQSA-N
MW320.41 g/mol
LogP2.47
Rot. Bonds2

About (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole

(3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole (PubChem CID 70099709) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole.

Molecular Properties

Compound Name(3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole
PubChem CID70099709
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name(3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole
SMILESCc1ccc(S(=O)(=O)C2[C@H]3[C@@H]4OC(C)(C)O[C@@H]4C=C[C@@H]23)cc1
InChIInChI=1S/C17H20O4S/c1-10-4-6-11(7-5-10)22(18,19)16-12-8-9-13-15(14(12)16)21-17(2,3)20-13/h4-9,12-16H,1-3H3/t12-,13-,14-,15-,16?/m1/s1
InChIKeyMYSGPZXWZTXLMM-XIHUBIEQSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole?
The IUPAC name of (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole (CID 70099709) is (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole.
What is the SMILES notation for (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole?
The canonical SMILES for (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole is Cc1ccc(S(=O)(=O)C2[C@H]3[C@@H]4OC(C)(C)O[C@@H]4C=C[C@@H]23)cc1.
What is the InChIKey of (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole?
The InChIKey is MYSGPZXWZTXLMM-XIHUBIEQSA-N. The full InChI is InChI=1S/C17H20O4S/c1-10-4-6-11(7-5-10)22(18,19)16-12-8-9-13-15(14(12)16)21-17(2,3)20-13/h4-9,12-16H,1-3H3/t12-,13-,14-,15-,16?/m1/s1.
What are the key properties of (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole?
(3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole has a molecular weight of 320.41 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6aR,6bS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole is sourced from PubChem (CID 70099709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).