(1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione

C14H12BrNO4 — CID 155929391

IUPAC(1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione
SMILESO=C1C[C@@H]2c3cc(Br)ccc3O[C@H](C1)[C@@]21COC(=O)N1
InChIInChI=1S/C14H12BrNO4/c15-7-1-2-11-9(3-7)10-4-8(17)5-12(20-11)14(10)6-19-13(18)16-14/h1-3,10,12H,4-6H2,(H,16,18)/t10-,12-,14-/m1/s1
InChIKeyVVSPCNTVSPZWBS-MPKXVKKWSA-N
MW338.16 g/mol
LogP2.14
Rot. Bonds

About (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione

(1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione (PubChem CID 155929391) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione.

Molecular Properties

Compound Name(1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione
PubChem CID155929391
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name(1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione
SMILESO=C1C[C@@H]2c3cc(Br)ccc3O[C@H](C1)[C@@]21COC(=O)N1
InChIInChI=1S/C14H12BrNO4/c15-7-1-2-11-9(3-7)10-4-8(17)5-12(20-11)14(10)6-19-13(18)16-14/h1-3,10,12H,4-6H2,(H,16,18)/t10-,12-,14-/m1/s1
InChIKeyVVSPCNTVSPZWBS-MPKXVKKWSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione?
The IUPAC name of (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione (CID 155929391) is (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione.
What is the SMILES notation for (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione?
The canonical SMILES for (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione is O=C1C[C@@H]2c3cc(Br)ccc3O[C@H](C1)[C@@]21COC(=O)N1.
What is the InChIKey of (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione?
The InChIKey is VVSPCNTVSPZWBS-MPKXVKKWSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-7-1-2-11-9(3-7)10-4-8(17)5-12(20-11)14(10)6-19-13(18)16-14/h1-3,10,12H,4-6H2,(H,16,18)/t10-,12-,14-/m1/s1.
What are the key properties of (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione?
(1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione has a molecular weight of 338.16 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione is sourced from PubChem (CID 155929391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).