(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol

C12H19BrO6 — CID 132941367

IUPAC(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@@H](O)C(Br)=C[C@H]2O
InChIInChI=1S/C12H19BrO6/c1-11(16-3)12(2,17-4)19-10-8(15)6(13)5-7(14)9(10)18-11/h5,7-10,14-15H,1-4H3/t7-,8+,9+,10+,11-,12-/m1/s1
InChIKeyMSLBKWBNKQUNMW-AYAQEJOPSA-N
MW339.18 g/mol
LogP0.51
Rot. Bonds2

About (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol

(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol (PubChem CID 132941367) has the molecular formula C12H19BrO6 and a molecular weight of 339.18 g/mol. Its IUPAC name is (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol.

Molecular Properties

Compound Name(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol
PubChem CID132941367
Molecular FormulaC12H19BrO6
Molecular Weight339.18 g/mol
Exact Mass338.04
IUPAC Name(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@@H](O)C(Br)=C[C@H]2O
InChIInChI=1S/C12H19BrO6/c1-11(16-3)12(2,17-4)19-10-8(15)6(13)5-7(14)9(10)18-11/h5,7-10,14-15H,1-4H3/t7-,8+,9+,10+,11-,12-/m1/s1
InChIKeyMSLBKWBNKQUNMW-AYAQEJOPSA-N
XLogP0.51
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol?
The IUPAC name of (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol (CID 132941367) is (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol.
What is the SMILES notation for (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol?
The canonical SMILES for (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol is CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@@H](O)C(Br)=C[C@H]2O.
What is the InChIKey of (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol?
The InChIKey is MSLBKWBNKQUNMW-AYAQEJOPSA-N. The full InChI is InChI=1S/C12H19BrO6/c1-11(16-3)12(2,17-4)19-10-8(15)6(13)5-7(14)9(10)18-11/h5,7-10,14-15H,1-4H3/t7-,8+,9+,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol?
(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol has a molecular weight of 339.18 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol is sourced from PubChem (CID 132941367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).