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

C11H15BrO6 — CID 53388454

IUPACmethyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C(Br)=C[C@@H](O)[C@H]2O
InChIInChI=1S/C11H15BrO6/c1-10(2)17-8-5(12)4-6(13)7(14)11(8,18-10)9(15)16-3/h4,6-8,13-14H,1-3H3/t6-,7-,8-,11+/m1/s1
InChIKeyNIFWWWJEEWORTG-NKIIXMILSA-N
MW323.14 g/mol
LogP0.06
Rot. Bonds1

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

methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate (PubChem CID 53388454) has the molecular formula C11H15BrO6 and a molecular weight of 323.14 g/mol. Its IUPAC name is methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
PubChem CID53388454
Molecular FormulaC11H15BrO6
Molecular Weight323.14 g/mol
Exact Mass322.01
IUPAC Namemethyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C(Br)=C[C@@H](O)[C@H]2O
InChIInChI=1S/C11H15BrO6/c1-10(2)17-8-5(12)4-6(13)7(14)11(8,18-10)9(15)16-3/h4,6-8,13-14H,1-3H3/t6-,7-,8-,11+/m1/s1
InChIKeyNIFWWWJEEWORTG-NKIIXMILSA-N
XLogP0.06
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,5R,7aR)-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 21577187
ethyl (3aS,5S,7aR)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate;ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 139180256
(3As,6r,7s,7ar)-5,7-dibromo-6-ethoxy-3a-hydroxy-6-methoxy-3a,6,7,7a-tetrahydro-1-benzofuran-2(3h)-one
CID 129749305
ethyl (3aS,5S,7aR)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 101734785
ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 139180257
methyl (3aS,7aS)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 10514411
methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 11276593
(1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one
CID 101156916
(1R,4S,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one
CID 132938973
methyl (3aS,4R,5S,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 132938974
methyl (3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5-oxo-4,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 132938975
(1R,4S,5S,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one
CID 154793138

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate (CID 53388454) is methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate is COC(=O)[C@@]12OC(C)(C)O[C@@H]1C(Br)=C[C@@H](O)[C@H]2O.
What is the InChIKey of methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
The InChIKey is NIFWWWJEEWORTG-NKIIXMILSA-N. The full InChI is InChI=1S/C11H15BrO6/c1-10(2)17-8-5(12)4-6(13)7(14)11(8,18-10)9(15)16-3/h4,6-8,13-14H,1-3H3/t6-,7-,8-,11+/m1/s1.
What are the key properties of methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate has a molecular weight of 323.14 g/mol, XLogP of 0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5R,7aS)-7-bromo-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 53388454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).