methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate

C11H13BrO4 — CID 53388291

IUPACmethyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC=C(Br)[C@H]1OC(C)(C)O2
InChIInChI=1S/C11H13BrO4/c1-10(2)15-8-7(12)5-4-6-11(8,16-10)9(13)14-3/h4-6,8H,1-3H3/t8-,11+/m1/s1
InChIKeyVFQVIZHNLCRPFL-KCJUWKMLSA-N
MW289.12 g/mol
LogP1.90
Rot. Bonds1

About methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate

methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate (PubChem CID 53388291) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
PubChem CID53388291
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Namemethyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC=C(Br)[C@H]1OC(C)(C)O2
InChIInChI=1S/C11H13BrO4/c1-10(2)15-8-7(12)5-4-6-11(8,16-10)9(13)14-3/h4-6,8H,1-3H3/t8-,11+/m1/s1
InChIKeyVFQVIZHNLCRPFL-KCJUWKMLSA-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 (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate (CID 53388291) is methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate is COC(=O)[C@]12C=CC=C(Br)[C@H]1OC(C)(C)O2.
What is the InChIKey of methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The InChIKey is VFQVIZHNLCRPFL-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-10(2)15-8-7(12)5-4-6-11(8,16-10)9(13)14-3/h4-6,8H,1-3H3/t8-,11+/m1/s1.
What are the key properties of methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
methyl (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-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 (3aS,7aS)-7-bromo-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 53388291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).