6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one

C12H12O6 — CID 58939827

IUPAC6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one
SMILESCc1cc(C2=C(O)OC(C)(C)OC2=O)cc(=O)o1
InChIInChI=1S/C12H12O6/c1-6-4-7(5-8(13)16-6)9-10(14)17-12(2,3)18-11(9)15/h4-5,14H,1-3H3
InChIKeyPIBJGJDPUFDAIO-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.48
Rot. Bonds1

About 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one

6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one (PubChem CID 58939827) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one
PubChem CID58939827
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one
SMILESCc1cc(C2=C(O)OC(C)(C)OC2=O)cc(=O)o1
InChIInChI=1S/C12H12O6/c1-6-4-7(5-8(13)16-6)9-10(14)17-12(2,3)18-11(9)15/h4-5,14H,1-3H3
InChIKeyPIBJGJDPUFDAIO-UHFFFAOYSA-N
XLogP1.48
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one?
The IUPAC name of 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one (CID 58939827) is 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one?
The canonical SMILES for 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one is Cc1cc(C2=C(O)OC(C)(C)OC2=O)cc(=O)o1.
What is the InChIKey of 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one?
The InChIKey is PIBJGJDPUFDAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-6-4-7(5-8(13)16-6)9-10(14)17-12(2,3)18-11(9)15/h4-5,14H,1-3H3.
What are the key properties of 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one?
6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one has a molecular weight of 252.22 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one is sourced from PubChem (CID 58939827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).