methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate

C10H10Br2O4 — CID 10915211

IUPACmethyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@@H]2OC(=O)[C@@]1(Br)C=C2Br
InChIInChI=1S/C10H10Br2O4/c1-4-6(8(13)15-2)10(12)3-5(11)7(4)16-9(10)14/h3-4,6-7H,1-2H3/t4-,6+,7-,10+/m0/s1
InChIKeyKUHUSEVBEARMLP-PERBPWGJSA-N
MW353.99 g/mol
LogP1.76
Rot. Bonds1

About methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate

methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate (PubChem CID 10915211) has the molecular formula C10H10Br2O4 and a molecular weight of 353.99 g/mol. Its IUPAC name is methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
PubChem CID10915211
Molecular FormulaC10H10Br2O4
Molecular Weight353.99 g/mol
Exact Mass351.89
IUPAC Namemethyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@@H]2OC(=O)[C@@]1(Br)C=C2Br
InChIInChI=1S/C10H10Br2O4/c1-4-6(8(13)15-2)10(12)3-5(11)7(4)16-9(10)14/h3-4,6-7H,1-2H3/t4-,6+,7-,10+/m0/s1
InChIKeyKUHUSEVBEARMLP-PERBPWGJSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.99
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The IUPAC name of methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate (CID 10915211) is methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate is COC(=O)[C@H]1[C@H](C)[C@@H]2OC(=O)[C@@]1(Br)C=C2Br.
What is the InChIKey of methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The InChIKey is KUHUSEVBEARMLP-PERBPWGJSA-N. The full InChI is InChI=1S/C10H10Br2O4/c1-4-6(8(13)15-2)10(12)3-5(11)7(4)16-9(10)14/h3-4,6-7H,1-2H3/t4-,6+,7-,10+/m0/s1.
What are the key properties of methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate has a molecular weight of 353.99 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R,6S)-4,7-dibromo-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate is sourced from PubChem (CID 10915211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).