(1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one

C11H14Br2O4 — CID 23730773

IUPAC(1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one
SMILESCO[C@]12/C=C\C(=O)[C@@H](Br)C[C@](OC)(O1)[C@@H](Br)C2
InChIInChI=1S/C11H14Br2O4/c1-15-10-4-3-8(14)7(12)5-11(16-2,17-10)9(13)6-10/h3-4,7,9H,5-6H2,1-2H3/b4-3-/t7-,9-,10+,11-/m0/s1
InChIKeyLEYPEMUQIHVIGY-AGKPKDDLSA-N
MW370.04 g/mol
LogP2.15
Rot. Bonds2

About (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one

(1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one (PubChem CID 23730773) has the molecular formula C11H14Br2O4 and a molecular weight of 370.04 g/mol. Its IUPAC name is (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one.

Molecular Properties

Compound Name(1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one
PubChem CID23730773
Molecular FormulaC11H14Br2O4
Molecular Weight370.04 g/mol
Exact Mass367.93
IUPAC Name(1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one
SMILESCO[C@]12/C=C\C(=O)[C@@H](Br)C[C@](OC)(O1)[C@@H](Br)C2
InChIInChI=1S/C11H14Br2O4/c1-15-10-4-3-8(14)7(12)5-11(16-2,17-10)9(13)6-10/h3-4,7,9H,5-6H2,1-2H3/b4-3-/t7-,9-,10+,11-/m0/s1
InChIKeyLEYPEMUQIHVIGY-AGKPKDDLSA-N
XLogP2.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one?
The IUPAC name of (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one (CID 23730773) is (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one.
What is the SMILES notation for (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one?
The canonical SMILES for (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one is CO[C@]12/C=C\C(=O)[C@@H](Br)C[C@](OC)(O1)[C@@H](Br)C2.
What is the InChIKey of (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one?
The InChIKey is LEYPEMUQIHVIGY-AGKPKDDLSA-N. The full InChI is InChI=1S/C11H14Br2O4/c1-15-10-4-3-8(14)7(12)5-11(16-2,17-10)9(13)6-10/h3-4,7,9H,5-6H2,1-2H3/b4-3-/t7-,9-,10+,11-/m0/s1.
What are the key properties of (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one?
(1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one has a molecular weight of 370.04 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,5S,7S,8S)-5,8-dibromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]dec-2-en-4-one is sourced from PubChem (CID 23730773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).