(5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate

C18H18O6 — CID 24533805

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c(C)cc(=O)oc1C
InChIInChI=1S/C18H18O6/c1-10-7-16(20)24-12(3)17(10)18(21)23-9-14-8-13(11(2)19)5-6-15(14)22-4/h5-8H,9H2,1-4H3
InChIKeyMCPTVVDHRYWTGQ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.82
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 24533805) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID24533805
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c(C)cc(=O)oc1C
InChIInChI=1S/C18H18O6/c1-10-7-16(20)24-12(3)17(10)18(21)23-9-14-8-13(11(2)19)5-6-15(14)22-4/h5-8H,9H2,1-4H3
InChIKeyMCPTVVDHRYWTGQ-UHFFFAOYSA-N
XLogP2.82
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
(5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782586
(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
[2-(4-acetylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 24533770
(5-acetyl-2-methoxyphenyl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514166
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534799
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902820
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-methoxyphenyl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429918

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 24533805) is (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1c(C)cc(=O)oc1C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is MCPTVVDHRYWTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-10-7-16(20)24-12(3)17(10)18(21)23-9-14-8-13(11(2)19)5-6-15(14)22-4/h5-8H,9H2,1-4H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 24533805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).