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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).