[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate

C23H24O6 — CID 1044917

IUPAC[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
SMILESCOc1ccc([C@H]2OC(=O)C(C)=C(OC(=O)c3ccccc3)C2(C)C)cc1OC
InChIInChI=1S/C23H24O6/c1-14-19(28-22(25)15-9-7-6-8-10-15)23(2,3)20(29-21(14)24)16-11-12-17(26-4)18(13-16)27-5/h6-13,20H,1-5H3/t20-/m1/s1
InChIKeyBFYUKUMDLHAAPC-HXUWFJFHSA-N
MW396.44 g/mol
LogP4.46
Rot. Bonds5

About [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate

[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate (PubChem CID 1044917) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate.

Molecular Properties

Compound Name[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
PubChem CID1044917
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
SMILESCOc1ccc([C@H]2OC(=O)C(C)=C(OC(=O)c3ccccc3)C2(C)C)cc1OC
InChIInChI=1S/C23H24O6/c1-14-19(28-22(25)15-9-7-6-8-10-15)23(2,3)20(29-21(14)24)16-11-12-17(26-4)18(13-16)27-5/h6-13,20H,1-5H3/t20-/m1/s1
InChIKeyBFYUKUMDLHAAPC-HXUWFJFHSA-N
XLogP4.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate
CID 1043800
[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate
CID 1038866
[4-(3-benzoyl-1,3-thiazolidin-2-yl)-2-methoxyphenyl] benzoate
CID 10409832
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846256
methyl 4-(4-benzoyloxy-3-methoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846253
4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 2941803
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 168599407
diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate
CID 71723678
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846251

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate?
The IUPAC name of [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate (CID 1044917) is [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate.
What is the SMILES notation for [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate?
The canonical SMILES for [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate is COc1ccc([C@H]2OC(=O)C(C)=C(OC(=O)c3ccccc3)C2(C)C)cc1OC.
What is the InChIKey of [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate?
The InChIKey is BFYUKUMDLHAAPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24O6/c1-14-19(28-22(25)15-9-7-6-8-10-15)23(2,3)20(29-21(14)24)16-11-12-17(26-4)18(13-16)27-5/h6-13,20H,1-5H3/t20-/m1/s1.
What are the key properties of [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate?
[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate has a molecular weight of 396.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate is sourced from PubChem (CID 1044917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).