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

C22H24O6 — CID 10810049

IUPAC[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate
SMILESCOc1ccc(COC[C@@]2(C)C(=O)O[C@@H](OC(=O)c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C22H24O6/c1-15-20(27-19(23)17-7-5-4-6-8-17)28-21(24)22(15,2)14-26-13-16-9-11-18(25-3)12-10-16/h4-12,15,20H,13-14H2,1-3H3/t15-,20-,22-/m1/s1
InChIKeyDTZDELBGUCVUKR-RBQRDFNRSA-N
MW384.43 g/mol
LogP3.59
Rot. Bonds7

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

[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate (PubChem CID 10810049) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate
PubChem CID10810049
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate
SMILESCOc1ccc(COC[C@@]2(C)C(=O)O[C@@H](OC(=O)c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C22H24O6/c1-15-20(27-19(23)17-7-5-4-6-8-17)28-21(24)22(15,2)14-26-13-16-9-11-18(25-3)12-10-16/h4-12,15,20H,13-14H2,1-3H3/t15-,20-,22-/m1/s1
InChIKeyDTZDELBGUCVUKR-RBQRDFNRSA-N
XLogP3.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 10642535
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
CID 171123191
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxan-3-yl] benzoate
CID 102573418
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
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
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488
(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 11801432
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate?
The IUPAC name of [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate (CID 10810049) is [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate?
The canonical SMILES for [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate is COc1ccc(COC[C@@]2(C)C(=O)O[C@@H](OC(=O)c3ccccc3)[C@H]2C)cc1.
What is the InChIKey of [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate?
The InChIKey is DTZDELBGUCVUKR-RBQRDFNRSA-N. The full InChI is InChI=1S/C22H24O6/c1-15-20(27-19(23)17-7-5-4-6-8-17)28-21(24)22(15,2)14-26-13-16-9-11-18(25-3)12-10-16/h4-12,15,20H,13-14H2,1-3H3/t15-,20-,22-/m1/s1.
What are the key properties of [(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate?
[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.59, 7 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] benzoate is sourced from PubChem (CID 10810049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).