(2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one

C12H17BrO5 — CID 11255683

IUPAC(2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
SMILESCO[C@@]1(C)O[C@@H]2[C@H](Br)C(=O)C=C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C12H17BrO5/c1-11(15-3)12(2,16-4)18-10-8(17-11)6-5-7(14)9(10)13/h5-6,8-10H,1-4H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyFRUFHEMWLDQVHX-GCHJQGSQSA-N
MW321.17 g/mol
LogP1.40
Rot. Bonds2

About (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one

(2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one (PubChem CID 11255683) has the molecular formula C12H17BrO5 and a molecular weight of 321.17 g/mol. Its IUPAC name is (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one.

Molecular Properties

Compound Name(2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
PubChem CID11255683
Molecular FormulaC12H17BrO5
Molecular Weight321.17 g/mol
Exact Mass320.03
IUPAC Name(2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
SMILESCO[C@@]1(C)O[C@@H]2[C@H](Br)C(=O)C=C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C12H17BrO5/c1-11(15-3)12(2,16-4)18-10-8(17-11)6-5-7(14)9(10)13/h5-6,8-10H,1-4H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyFRUFHEMWLDQVHX-GCHJQGSQSA-N
XLogP1.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10705322
(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527702
(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527704
(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 164676186
(3AR,7AS)-6-Bromo-2,2-dimethyl-3A,7A-dihydro-1,3-benzodioxol-5(4H)-one
CID 10263980
(2S,3S,4aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 59002620
(2S,3S,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 71158472
(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one;ethane
CID 143417476
(2S,3S,4aR,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 12119778
(2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 70677549
2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 72486373
(4aR,8aS)-4a-ethoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527703

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
The IUPAC name of (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one (CID 11255683) is (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one.
What is the SMILES notation for (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
The canonical SMILES for (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one is CO[C@@]1(C)O[C@@H]2[C@H](Br)C(=O)C=C[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
The InChIKey is FRUFHEMWLDQVHX-GCHJQGSQSA-N. The full InChI is InChI=1S/C12H17BrO5/c1-11(15-3)12(2,16-4)18-10-8(17-11)6-5-7(14)9(10)13/h5-6,8-10H,1-4H3/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
(2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one has a molecular weight of 321.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,5S,8aR)-5-bromo-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one is sourced from PubChem (CID 11255683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).