methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

C18H22O6 — CID 7086830

IUPACmethyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1[C@H](C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H22O6/c1-10(15(19)11-6-8-12(22-4)9-7-11)14-13(16(20)23-5)17(21)24-18(14,2)3/h6-10,13-14H,1-5H3/t10-,13+,14+/m0/s1
InChIKeyYRJKFBGFNIASNU-ZLKJLUDKSA-N
MW334.37 g/mol
LogP2.25
Rot. Bonds5

About methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 7086830) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID7086830
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namemethyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1[C@H](C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H22O6/c1-10(15(19)11-6-8-12(22-4)9-7-11)14-13(16(20)23-5)17(21)24-18(14,2)3/h6-10,13-14H,1-5H3/t10-,13+,14+/m0/s1
InChIKeyYRJKFBGFNIASNU-ZLKJLUDKSA-N
XLogP2.25
TPSA78.90 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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate with MolForge

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Related Compounds

methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 2955663
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2S)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
CID 51371469
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
CID 98701330
2-(4,4-dimethylpiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 62931770

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 7086830) is methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is COC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1[C@H](C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is YRJKFBGFNIASNU-ZLKJLUDKSA-N. The full InChI is InChI=1S/C18H22O6/c1-10(15(19)11-6-8-12(22-4)9-7-11)14-13(16(20)23-5)17(21)24-18(14,2)3/h6-10,13-14H,1-5H3/t10-,13+,14+/m0/s1.
What are the key properties of methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 7086830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).