(4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

C13H17BrO3 — CID 134940731

IUPAC(4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC/C(=C\C1(C)C2OC(=O)[C@@]1(C)C(=O)C2C)CBr
InChIInChI=1S/C13H17BrO3/c1-7(6-14)5-12(3)10-8(2)9(15)13(12,4)11(16)17-10/h5,8,10H,6H2,1-4H3/b7-5+/t8?,10?,12?,13-/m1/s1
InChIKeyATYRVFFPDHUMNT-UKAHHALOSA-N
MW301.18 g/mol
LogP2.48
Rot. Bonds2

About (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

(4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 134940731) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.

Molecular Properties

Compound Name(4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID134940731
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name(4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC/C(=C\C1(C)C2OC(=O)[C@@]1(C)C(=O)C2C)CBr
InChIInChI=1S/C13H17BrO3/c1-7(6-14)5-12(3)10-8(2)9(15)13(12,4)11(16)17-10/h5,8,10H,6H2,1-4H3/b7-5+/t8?,10?,12?,13-/m1/s1
InChIKeyATYRVFFPDHUMNT-UKAHHALOSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The IUPAC name of (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 134940731) is (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.
What is the SMILES notation for (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The canonical SMILES for (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is C/C(=C\C1(C)C2OC(=O)[C@@]1(C)C(=O)C2C)CBr.
What is the InChIKey of (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is ATYRVFFPDHUMNT-UKAHHALOSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-7(6-14)5-12(3)10-8(2)9(15)13(12,4)11(16)17-10/h5,8,10H,6H2,1-4H3/b7-5+/t8?,10?,12?,13-/m1/s1.
What are the key properties of (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
(4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 301.18 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[(E)-3-bromo-2-methylprop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 134940731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).