6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one

C16H19BrO3 — CID 58423902

IUPAC6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one
SMILESCC1(C)CC(C2CC(=O)c3cc(Br)ccc3O2)CCO1
InChIInChI=1S/C16H19BrO3/c1-16(2)9-10(5-6-19-16)15-8-13(18)12-7-11(17)3-4-14(12)20-15/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyGCNLOJMBJOJTLF-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.99
Rot. Bonds1

About 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one

6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one (PubChem CID 58423902) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one
PubChem CID58423902
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one
SMILESCC1(C)CC(C2CC(=O)c3cc(Br)ccc3O2)CCO1
InChIInChI=1S/C16H19BrO3/c1-16(2)9-10(5-6-19-16)15-8-13(18)12-7-11(17)3-4-14(12)20-15/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyGCNLOJMBJOJTLF-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one (CID 58423902) is 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one is CC1(C)CC(C2CC(=O)c3cc(Br)ccc3O2)CCO1.
What is the InChIKey of 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one?
The InChIKey is GCNLOJMBJOJTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-16(2)9-10(5-6-19-16)15-8-13(18)12-7-11(17)3-4-14(12)20-15/h3-4,7,10,15H,5-6,8-9H2,1-2H3.
What are the key properties of 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one?
6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one has a molecular weight of 339.23 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 58423902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).