6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one

C21H19BrO5 — CID 11732752

IUPAC6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one
SMILESCC1(C)COC(c2cc(=O)oc3cc(O)c(Br)cc23)OC1c1ccccc1
InChIInChI=1S/C21H19BrO5/c1-21(2)11-25-20(27-19(21)12-6-4-3-5-7-12)14-9-18(24)26-17-10-16(23)15(22)8-13(14)17/h3-10,19-20,23H,11H2,1-2H3
InChIKeyOYFFZAKHUPKZQI-UHFFFAOYSA-N
MW431.28 g/mol
LogP5.07
Rot. Bonds2

About 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one

6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one (PubChem CID 11732752) has the molecular formula C21H19BrO5 and a molecular weight of 431.28 g/mol. Its IUPAC name is 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one
PubChem CID11732752
Molecular FormulaC21H19BrO5
Molecular Weight431.28 g/mol
Exact Mass430.04
IUPAC Name6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one
SMILESCC1(C)COC(c2cc(=O)oc3cc(O)c(Br)cc23)OC1c1ccccc1
InChIInChI=1S/C21H19BrO5/c1-21(2)11-25-20(27-19(21)12-6-4-3-5-7-12)14-9-18(24)26-17-10-16(23)15(22)8-13(14)17/h3-10,19-20,23H,11H2,1-2H3
InChIKeyOYFFZAKHUPKZQI-UHFFFAOYSA-N
XLogP5.07
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.28
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one?
The IUPAC name of 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one (CID 11732752) is 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one.
What is the SMILES notation for 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one?
The canonical SMILES for 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one is CC1(C)COC(c2cc(=O)oc3cc(O)c(Br)cc23)OC1c1ccccc1.
What is the InChIKey of 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one?
The InChIKey is OYFFZAKHUPKZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO5/c1-21(2)11-25-20(27-19(21)12-6-4-3-5-7-12)14-9-18(24)26-17-10-16(23)15(22)8-13(14)17/h3-10,19-20,23H,11H2,1-2H3.
What are the key properties of 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one?
6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one has a molecular weight of 431.28 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one is sourced from PubChem (CID 11732752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).