(4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

C15H19BrO2 — CID 155536749

IUPAC(4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](Br)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C15H19BrO2/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,8,12-14H,1,5-7H2,2-3H3/b10-4+/t12-,13+,14-/m0/s1
InChIKeyKKTZPJZEQQPXSE-QPUQKPAHSA-N
MW311.22 g/mol
LogP3.92
Rot. Bonds1

About (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

(4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one (PubChem CID 155536749) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one.

Molecular Properties

Compound Name(4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
PubChem CID155536749
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name(4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](Br)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C15H19BrO2/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,8,12-14H,1,5-7H2,2-3H3/b10-4+/t12-,13+,14-/m0/s1
InChIKeyKKTZPJZEQQPXSE-QPUQKPAHSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one?
The IUPAC name of (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one (CID 155536749) is (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one.
What is the SMILES notation for (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one?
The canonical SMILES for (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one is C=C(C)[C@@H]1C/C=C(\C)[C@H](Br)CCC2=C[C@@H]1OC2=O.
What is the InChIKey of (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one?
The InChIKey is KKTZPJZEQQPXSE-QPUQKPAHSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,8,12-14H,1,5-7H2,2-3H3/b10-4+/t12-,13+,14-/m0/s1.
What are the key properties of (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one?
(4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one has a molecular weight of 311.22 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one is sourced from PubChem (CID 155536749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).