[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate

C20H28O6 — CID 10642535

IUPAC[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(COC[C@@]2(C)C(=O)O[C@@H](OC(=O)C(C)(C)C)[C@H]2C)cc1
InChIInChI=1S/C20H28O6/c1-13-16(25-17(21)19(2,3)4)26-18(22)20(13,5)12-24-11-14-7-9-15(23-6)10-8-14/h7-10,13,16H,11-12H2,1-6H3/t13-,16-,20-/m1/s1
InChIKeyCLNRTEHQFKBGJS-OWDMVUQNSA-N
MW364.44 g/mol
LogP3.33
Rot. Bonds6

About [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate

[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate (PubChem CID 10642535) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
PubChem CID10642535
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(COC[C@@]2(C)C(=O)O[C@@H](OC(=O)C(C)(C)C)[C@H]2C)cc1
InChIInChI=1S/C20H28O6/c1-13-16(25-17(21)19(2,3)4)26-18(22)20(13,5)12-24-11-14-7-9-15(23-6)10-8-14/h7-10,13,16H,11-12H2,1-6H3/t13-,16-,20-/m1/s1
InChIKeyCLNRTEHQFKBGJS-OWDMVUQNSA-N
XLogP3.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate
CID 10810049
(3R,4S,5R)-3-ethenyl-4-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-one
CID 134352834
[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate
CID 126636545
1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 25171944
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one
CID 58932908
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(4R)-1-[tert-butyl(dimethyl)silyl]-5-[(4-methoxyphenyl)methoxy]-4-methylpent-1-yn-3-one
CID 24787730
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11317650
3-hydroxy-4,4-dimethyloxolan-2-one;(4-methoxyphenyl)methyl hydrogen carbonate
CID 70168376
(3S,4R,5R)-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methyl-5-(trimethylsilyloxymethyl)oxolan-2-one
CID 169299268

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate (CID 10642535) is [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate is COc1ccc(COC[C@@]2(C)C(=O)O[C@@H](OC(=O)C(C)(C)C)[C@H]2C)cc1.
What is the InChIKey of [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is CLNRTEHQFKBGJS-OWDMVUQNSA-N. The full InChI is InChI=1S/C20H28O6/c1-13-16(25-17(21)19(2,3)4)26-18(22)20(13,5)12-24-11-14-7-9-15(23-6)10-8-14/h7-10,13,16H,11-12H2,1-6H3/t13-,16-,20-/m1/s1.
What are the key properties of [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 364.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10642535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).