methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate

C18H22O6 — CID 134953196

IUPACmethyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate
SMILESCCOC1=C(C(=O)OC)[C@H](c2ccc(OC(C)=O)cc2)OC1(C)C
InChIInChI=1S/C18H22O6/c1-6-22-16-14(17(20)21-5)15(24-18(16,3)4)12-7-9-13(10-8-12)23-11(2)19/h7-10,15H,6H2,1-5H3/t15-/m0/s1
InChIKeyDOCUNXHINIKRQR-HNNXBMFYSA-N
MW334.37 g/mol
LogP2.93
Rot. Bonds5

About methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate

methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate (PubChem CID 134953196) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate
PubChem CID134953196
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namemethyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate
SMILESCCOC1=C(C(=O)OC)[C@H](c2ccc(OC(C)=O)cc2)OC1(C)C
InChIInChI=1S/C18H22O6/c1-6-22-16-14(17(20)21-5)15(24-18(16,3)4)12-7-9-13(10-8-12)23-11(2)19/h7-10,15H,6H2,1-5H3/t15-/m0/s1
InChIKeyDOCUNXHINIKRQR-HNNXBMFYSA-N
XLogP2.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5,5-dimethyl-2-(4-methylphenyl)-2H-furan-3,4-dicarboxylate
CID 177414225
methyl 4-(4-acetyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237135
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
dimethyl 5,5-dimethoxy-2-(4-phenylmethoxyphenyl)-2H-furan-3,4-dicarboxylate
CID 101093466
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
methyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049462
[4-(ethylamino)phenyl] acetate
CID 15120452
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
[4-[(4-ethylphenyl)diazenyl]phenyl] acetate
CID 4188126
(4-chlorophenyl) acetate
CID 13410
methyl (4R)-4-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184318
methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366519

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate?
The IUPAC name of methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate (CID 134953196) is methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate.
What is the SMILES notation for methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate?
The canonical SMILES for methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate is CCOC1=C(C(=O)OC)[C@H](c2ccc(OC(C)=O)cc2)OC1(C)C.
What is the InChIKey of methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate?
The InChIKey is DOCUNXHINIKRQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22O6/c1-6-22-16-14(17(20)21-5)15(24-18(16,3)4)12-7-9-13(10-8-12)23-11(2)19/h7-10,15H,6H2,1-5H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate?
methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-acetyloxyphenyl)-4-ethoxy-5,5-dimethyl-2H-furan-3-carboxylate is sourced from PubChem (CID 134953196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).