dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C12H13BrO5 — CID 102593693

IUPACdimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C1C(=C)[C@@]2(Br)O[C@@H]1[C@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C12H13BrO5/c1-5-6(2)12(13)8(11(15)17-4)7(9(5)18-12)10(14)16-3/h7-9H,1-2H2,3-4H3/t7-,8-,9+,12-/m1/s1
InChIKeyRLBPMOCBCFEJDZ-KZFFXBSXSA-N
MW317.14 g/mol
LogP1.18
Rot. Bonds2

About dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 102593693) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID102593693
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Namedimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C1C(=C)[C@@]2(Br)O[C@@H]1[C@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C12H13BrO5/c1-5-6(2)12(13)8(11(15)17-4)7(9(5)18-12)10(14)16-3/h7-9H,1-2H2,3-4H3/t7-,8-,9+,12-/m1/s1
InChIKeyRLBPMOCBCFEJDZ-KZFFXBSXSA-N
XLogP1.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 102593693) is dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is C=C1C(=C)[C@@]2(Br)O[C@@H]1[C@H](C(=O)OC)[C@@H]2C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is RLBPMOCBCFEJDZ-KZFFXBSXSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-5-6(2)12(13)8(11(15)17-4)7(9(5)18-12)10(14)16-3/h7-9H,1-2H2,3-4H3/t7-,8-,9+,12-/m1/s1.
What are the key properties of dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 317.14 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3R,4R)-1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 102593693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).