[(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate

C19H21BrO3 — CID 23255971

IUPAC[(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate
SMILESO=C(O[C@@H]1/C=C\C[C@H]2O[C@@H]2CC/C=C\CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrO3/c20-15-12-10-14(11-13-15)19(21)22-16-6-3-1-2-4-8-17-18(23-17)9-5-7-16/h1-2,5,7,10-13,16-18H,3-4,6,8-9H2/b2-1-,7-5-/t16-,17+,18+/m0/s1
InChIKeyNQYMKBWRTAZBEC-YSLKMOJNSA-N
MW377.28 g/mol
LogP4.82
Rot. Bonds2

About [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate

[(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate (PubChem CID 23255971) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate
PubChem CID23255971
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name[(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate
SMILESO=C(O[C@@H]1/C=C\C[C@H]2O[C@@H]2CC/C=C\CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrO3/c20-15-12-10-14(11-13-15)19(21)22-16-6-3-1-2-4-8-17-18(23-17)9-5-7-16/h1-2,5,7,10-13,16-18H,3-4,6,8-9H2/b2-1-,7-5-/t16-,17+,18+/m0/s1
InChIKeyNQYMKBWRTAZBEC-YSLKMOJNSA-N
XLogP4.82
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate?
The IUPAC name of [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate (CID 23255971) is [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate.
What is the SMILES notation for [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate?
The canonical SMILES for [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate is O=C(O[C@@H]1/C=C\C[C@H]2O[C@@H]2CC/C=C\CC1)c1ccc(Br)cc1.
What is the InChIKey of [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate?
The InChIKey is NQYMKBWRTAZBEC-YSLKMOJNSA-N. The full InChI is InChI=1S/C19H21BrO3/c20-15-12-10-14(11-13-15)19(21)22-16-6-3-1-2-4-8-17-18(23-17)9-5-7-16/h1-2,5,7,10-13,16-18H,3-4,6,8-9H2/b2-1-,7-5-/t16-,17+,18+/m0/s1.
What are the key properties of [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate?
[(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate has a molecular weight of 377.28 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z,5S,8Z,12R)-13-oxabicyclo[10.1.0]trideca-3,8-dien-5-yl] 4-bromobenzoate is sourced from PubChem (CID 23255971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).