6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one

C22H21BrO6 — CID 10895824

IUPAC6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one
SMILESCc1cc(C)c(COC2COC(c3cc(=O)oc4cc(O)c(Br)cc34)O2)c(C)c1
InChIInChI=1S/C22H21BrO6/c1-11-4-12(2)16(13(3)5-11)9-26-21-10-27-22(29-21)15-7-20(25)28-19-8-18(24)17(23)6-14(15)19/h4-8,21-22,24H,9-10H2,1-3H3
InChIKeySXCIRTDJZHJRBM-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.77
Rot. Bonds4

About 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one

6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one (PubChem CID 10895824) has the molecular formula C22H21BrO6 and a molecular weight of 461.31 g/mol. Its IUPAC name is 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one
PubChem CID10895824
Molecular FormulaC22H21BrO6
Molecular Weight461.31 g/mol
Exact Mass460.05
IUPAC Name6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one
SMILESCc1cc(C)c(COC2COC(c3cc(=O)oc4cc(O)c(Br)cc34)O2)c(C)c1
InChIInChI=1S/C22H21BrO6/c1-11-4-12(2)16(13(3)5-11)9-26-21-10-27-22(29-21)15-7-20(25)28-19-8-18(24)17(23)6-14(15)19/h4-8,21-22,24H,9-10H2,1-3H3
InChIKeySXCIRTDJZHJRBM-UHFFFAOYSA-N
XLogP4.77
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-4-(5,5-dimethyl-4-phenyl-1,3-dioxan-2-yl)-7-hydroxychromen-2-one
CID 11732752
6-bromo-7-hydroxy-4-propylchromen-2-one
CID 169006573
6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one
CID 147050060
6-bromo-4-(diazenylmethyl)-7-hydroxychromen-2-one
CID 90809598
7-ethyl-4-hydroxy-6-methylchromen-2-one
CID 54732994
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
(6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 177489681
7-(diethylamino)-4-(5-hydroxy-1,3-dioxan-2-yl)chromen-2-one
CID 154718163
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
6-tert-butyl-7-hydroxy-4-methylchromen-2-one
CID 71417823
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one?
The IUPAC name of 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one (CID 10895824) is 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one?
The canonical SMILES for 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one is Cc1cc(C)c(COC2COC(c3cc(=O)oc4cc(O)c(Br)cc34)O2)c(C)c1.
What is the InChIKey of 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one?
The InChIKey is SXCIRTDJZHJRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO6/c1-11-4-12(2)16(13(3)5-11)9-26-21-10-27-22(29-21)15-7-20(25)28-19-8-18(24)17(23)6-14(15)19/h4-8,21-22,24H,9-10H2,1-3H3.
What are the key properties of 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one?
6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one has a molecular weight of 461.31 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-hydroxy-4-[4-[(2,4,6-trimethylphenyl)methoxy]-1,3-dioxolan-2-yl]chromen-2-one is sourced from PubChem (CID 10895824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).