ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C13H20O7S — CID 59869335

IUPACethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)C1=C[C@H]2OC(C)(C)OC2[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C13H20O7S/c1-5-17-12(14)8-6-9-11(19-13(2,3)18-9)10(7-8)20-21(4,15)16/h6,9-11H,5,7H2,1-4H3/t9-,10-,11?/m1/s1
InChIKeyVSLJKWHERQGBEK-DIOIDXFWSA-N
MW320.36 g/mol
LogP0.74
Rot. Bonds4

About ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 59869335) has the molecular formula C13H20O7S and a molecular weight of 320.36 g/mol. Its IUPAC name is ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID59869335
Molecular FormulaC13H20O7S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Nameethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)C1=C[C@H]2OC(C)(C)OC2[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C13H20O7S/c1-5-17-12(14)8-6-9-11(19-13(2,3)18-9)10(7-8)20-21(4,15)16/h6,9-11H,5,7H2,1-4H3/t9-,10-,11?/m1/s1
InChIKeyVSLJKWHERQGBEK-DIOIDXFWSA-N
XLogP0.74
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 9991354
1,3-Benzodioxole-5-carboxylic acid, 2,2-diethyl-3a,6,7,7a-tetrahydro-7-((methylsulfonyl)oxy)-, ethyl ester, (3aR,7R,7aR)-
CID 9906318
Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate
CID 9948980
Ethyl 3,4-O-isopropylideneshikimate
CID 15667530
Ethyl (3aR,7R,7aR)-3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-1,3-benzodioxole-5-carboxylate
CID 165364821
Sydowether
CID 146682677
(3R,4R,5R)-3-(1-Ethylpropoxy)-4-hydroxy-5-[(methylsulfonyl)oxy]-1-cyclohexene-1-carboxylic Acid Ethyl Ester
CID 9863235
methyl (3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 15059812
(3R,4S,5R)-3,4,5-tris-methanesulfonyloxy-cyclohex-1-enecarboxylic acid ethyl ester
CID 42643351
Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 86703721
methyl (3aR,6S,7S,7aR)-6-fluoro-7-methylsulfonyloxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 60027089
methyl (3aR,6S,7S,7aR)-7-acetyloxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 60027118

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 59869335) is ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is CCOC(=O)C1=C[C@H]2OC(C)(C)OC2[C@H](OS(C)(=O)=O)C1.
What is the InChIKey of ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is VSLJKWHERQGBEK-DIOIDXFWSA-N. The full InChI is InChI=1S/C13H20O7S/c1-5-17-12(14)8-6-9-11(19-13(2,3)18-9)10(7-8)20-21(4,15)16/h6,9-11H,5,7H2,1-4H3/t9-,10-,11?/m1/s1.
What are the key properties of ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 320.36 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 59869335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).