methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate

C11H16O5 — CID 141424847

IUPACmethyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate
SMILESCOC(=O)OC1=CC(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C11H16O5/c1-10(2)6-7(15-9(13)14-5)8(12)11(3,4)16-10/h6H,1-5H3
InChIKeyPPAFBGNDEHSOIL-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.81
Rot. Bonds1

About methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate

methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate (PubChem CID 141424847) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate.

Molecular Properties

Compound Namemethyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate
PubChem CID141424847
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate
SMILESCOC(=O)OC1=CC(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C11H16O5/c1-10(2)6-7(15-9(13)14-5)8(12)11(3,4)16-10/h6H,1-5H3
InChIKeyPPAFBGNDEHSOIL-UHFFFAOYSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-4,6-dimethoxy-6-methyl-2H-pyran-5-one
CID 162891934
2,4-Dimethoxy-2-methyl-6H-pyran-3-one
CID 85526577
4,6-Dimethoxy-2-methyl-2H-pyran-3(6H)-one
CID 20348359
2-(2,6,6-Trimethyl-5-oxopyran-2-yl)ethyl acetate
CID 11053346
4-Ethoxy-4-methoxy-2,6-dipropoxycyclohexa-2,5-dien-1-one
CID 20472926
6-Butoxy-2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-one
CID 20472928
Methyl (2,2,6,6-tetramethyl-5-oxopyran-3-yl) carbonate
CID 155759527
(5-Butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate
CID 174587510
6-Methoxy-2,2,6-trimethylpyran-3-one
CID 11008346
4-Hydroxy-6-methoxy-2,2,6-trimethylpyran-3-one
CID 11084563
2,2-Dimethyl-6-propanoyl-1,3-dioxin-4-one
CID 14638418
(1-Acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 23270644

Frequently Asked Questions

What is the IUPAC name of methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate?
The IUPAC name of methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate (CID 141424847) is methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate.
What is the SMILES notation for methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate?
The canonical SMILES for methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate is COC(=O)OC1=CC(C)(C)OC(C)(C)C1=O.
What is the InChIKey of methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate?
The InChIKey is PPAFBGNDEHSOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-10(2)6-7(15-9(13)14-5)8(12)11(3,4)16-10/h6H,1-5H3.
What are the key properties of methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate?
methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate has a molecular weight of 228.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate is sourced from PubChem (CID 141424847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).