(4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde

C12H12BrNO3 — CID 175392888

IUPAC(4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde
SMILESO=CC1N[C@]2(CCOc3cc(Br)ccc32)CO1
InChIInChI=1S/C12H12BrNO3/c13-8-1-2-9-10(5-8)16-4-3-12(9)7-17-11(6-15)14-12/h1-2,5-6,11,14H,3-4,7H2/t11?,12-/m1/s1
InChIKeyONOICGPQBCNNCI-PIJUOVFKSA-N
MW298.14 g/mol
LogP1.57
Rot. Bonds1

About (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde

(4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde (PubChem CID 175392888) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde.

Molecular Properties

Compound Name(4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde
PubChem CID175392888
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name(4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde
SMILESO=CC1N[C@]2(CCOc3cc(Br)ccc32)CO1
InChIInChI=1S/C12H12BrNO3/c13-8-1-2-9-10(5-8)16-4-3-12(9)7-17-11(6-15)14-12/h1-2,5-6,11,14H,3-4,7H2/t11?,12-/m1/s1
InChIKeyONOICGPQBCNNCI-PIJUOVFKSA-N
XLogP1.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde?
The IUPAC name of (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde (CID 175392888) is (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde.
What is the SMILES notation for (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde?
The canonical SMILES for (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde is O=CC1N[C@]2(CCOc3cc(Br)ccc32)CO1.
What is the InChIKey of (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde?
The InChIKey is ONOICGPQBCNNCI-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-8-1-2-9-10(5-8)16-4-3-12(9)7-17-11(6-15)14-12/h1-2,5-6,11,14H,3-4,7H2/t11?,12-/m1/s1.
What are the key properties of (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde?
(4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde has a molecular weight of 298.14 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7'-bromospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-carbaldehyde is sourced from PubChem (CID 175392888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).