(1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

C9H8Br2O4 — CID 124720637

IUPAC(1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12O[C@@H]([C@H](Br)[C@@H]1Br)[C@@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C9H8Br2O4/c1-9-3-2(7(12)14-8(3)13)5(15-9)4(10)6(9)11/h2-6H,1H3/t2-,3+,4+,5-,6+,9+/m1/s1
InChIKeyLIWROZKJGNEHRM-YWFMFFHKSA-N
MW339.97 g/mol
LogP1.00
Rot. Bonds

About (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124720637) has the molecular formula C9H8Br2O4 and a molecular weight of 339.97 g/mol. Its IUPAC name is (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124720637
Molecular FormulaC9H8Br2O4
Molecular Weight339.97 g/mol
Exact Mass337.88
IUPAC Name(1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12O[C@@H]([C@H](Br)[C@@H]1Br)[C@@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C9H8Br2O4/c1-9-3-2(7(12)14-8(3)13)5(15-9)4(10)6(9)11/h2-6H,1H3/t2-,3+,4+,5-,6+,9+/m1/s1
InChIKeyLIWROZKJGNEHRM-YWFMFFHKSA-N
XLogP1.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.97
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23272619
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
(2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 97295744
4,4,5,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-c]pyrrole-1,3-dione
CID 83847777
(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 124921392
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98064195
4,5,6,7-tetrapropyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 102187919
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione
CID 154715926
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162206832
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124720637) is (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@@]12O[C@@H]([C@H](Br)[C@@H]1Br)[C@@H]1C(=O)OC(=O)[C@H]12.
What is the InChIKey of (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is LIWROZKJGNEHRM-YWFMFFHKSA-N. The full InChI is InChI=1S/C9H8Br2O4/c1-9-3-2(7(12)14-8(3)13)5(15-9)4(10)6(9)11/h2-6H,1H3/t2-,3+,4+,5-,6+,9+/m1/s1.
What are the key properties of (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 339.97 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8S,9R)-8,9-dibromo-1-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124720637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).