methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C11H16O4 — CID 11481270

IUPACmethyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O4/c1-11(2)14-8-6-4-5-7(9(8)15-11)10(12)13-3/h4,6-9H,5H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyQSOUUGQUXHUWBI-YIZRAAEISA-N
MW212.24 g/mol
LogP1.26
Rot. Bonds1

About methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 11481270) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID11481270
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O4/c1-11(2)14-8-6-4-5-7(9(8)15-11)10(12)13-3/h4,6-9H,5H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyQSOUUGQUXHUWBI-YIZRAAEISA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.26
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 methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 11481270) is methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is COC(=O)[C@H]1CC=C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is QSOUUGQUXHUWBI-YIZRAAEISA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2)14-8-6-4-5-7(9(8)15-11)10(12)13-3/h4,6-9H,5H2,1-3H3/t7-,8+,9-/m0/s1.
What are the key properties of methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 11481270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).