3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one

C21H19BrO6 — CID 54713361

IUPAC3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2ccc(Br)cc2)c(=O)o1
InChIInChI=1S/C21H19BrO6/c1-11-7-18(23)16(20(25)27-11)9-14(13-3-5-15(22)6-4-13)10-17-19(24)8-12(2)28-21(17)26/h3-8,14,23-24H,9-10H2,1-2H3
InChIKeyHFVTZSYSQDPIER-UHFFFAOYSA-N
MW447.28 g/mol
LogP3.95
Rot. Bonds5

About 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one

3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 54713361) has the molecular formula C21H19BrO6 and a molecular weight of 447.28 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID54713361
Molecular FormulaC21H19BrO6
Molecular Weight447.28 g/mol
Exact Mass446.04
IUPAC Name3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2ccc(Br)cc2)c(=O)o1
InChIInChI=1S/C21H19BrO6/c1-11-7-18(23)16(20(25)27-11)9-14(13-3-5-15(22)6-4-13)10-17-19(24)8-12(2)28-21(17)26/h3-8,14,23-24H,9-10H2,1-2H3
InChIKeyHFVTZSYSQDPIER-UHFFFAOYSA-N
XLogP3.95
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one (CID 54713361) is 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2ccc(Br)cc2)c(=O)o1.
What is the InChIKey of 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is HFVTZSYSQDPIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO6/c1-11-7-18(23)16(20(25)27-11)9-14(13-3-5-15(22)6-4-13)10-17-19(24)8-12(2)28-21(17)26/h3-8,14,23-24H,9-10H2,1-2H3.
What are the key properties of 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one?
3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 447.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54713361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).