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

C11H13BrO4 — CID 71818764

IUPACmethyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C(Br)C=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H13BrO4/c1-11(2)15-7-5-4-6(12)8(9(7)16-11)10(13)14-3/h4-5,7,9H,1-3H3/t7-,9-/m0/s1
InChIKeyFCNHERGVZIJECZ-CBAPKCEASA-N
MW289.12 g/mol
LogP1.90
Rot. Bonds1

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

methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (PubChem CID 71818764) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
PubChem CID71818764
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Namemethyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C(Br)C=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H13BrO4/c1-11(2)15-7-5-4-6(12)8(9(7)16-11)10(13)14-3/h4-5,7,9H,1-3H3/t7-,9-/m0/s1
InChIKeyFCNHERGVZIJECZ-CBAPKCEASA-N
XLogP1.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (CID 71818764) is methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is COC(=O)C1=C(Br)C=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is FCNHERGVZIJECZ-CBAPKCEASA-N. The full InChI is InChI=1S/C11H13BrO4/c1-11(2)15-7-5-4-6(12)8(9(7)16-11)10(13)14-3/h4-5,7,9H,1-3H3/t7-,9-/m0/s1.
What are the key properties of methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 289.12 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 71818764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).