ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate

C20H30O7 — CID 59916231

IUPACethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC([C@H](O)CO)[C@H](C)[C@H]1COCc1ccc(OC)cc1
InChIInChI=1S/C20H30O7/c1-4-26-19(23)9-18-16(13(2)20(27-18)17(22)10-21)12-25-11-14-5-7-15(24-3)8-6-14/h5-8,13,16-18,20-22H,4,9-12H2,1-3H3/t13-,16-,17-,18+,20?/m1/s1
InChIKeyQVNQQNFMENVBCY-RVWAXEOKSA-N
MW382.45 g/mol
LogP1.54
Rot. Bonds10

About ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate

ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate (PubChem CID 59916231) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate
PubChem CID59916231
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Nameethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC([C@H](O)CO)[C@H](C)[C@H]1COCc1ccc(OC)cc1
InChIInChI=1S/C20H30O7/c1-4-26-19(23)9-18-16(13(2)20(27-18)17(22)10-21)12-25-11-14-5-7-15(24-3)8-6-14/h5-8,13,16-18,20-22H,4,9-12H2,1-3H3/t13-,16-,17-,18+,20?/m1/s1
InChIKeyQVNQQNFMENVBCY-RVWAXEOKSA-N
XLogP1.54
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate with MolForge

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Related Compounds

1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284
ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate
CID 101341512
[(2S,3R,4S,5S,6R)-4-methoxy-6-[(4-methoxyphenyl)methoxymethyl]-3,5-dimethyloxan-2-yl]methanol
CID 102300419
diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate
CID 135004849
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
(2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-[(4-methoxyphenyl)methoxy]oxolane-2,3-diol
CID 171126723
ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate
CID 11023702
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
(2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid
CID 58183820
ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
CID 102350335
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate (CID 59916231) is ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate is CCOC(=O)C[C@@H]1OC([C@H](O)CO)[C@H](C)[C@H]1COCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate?
The InChIKey is QVNQQNFMENVBCY-RVWAXEOKSA-N. The full InChI is InChI=1S/C20H30O7/c1-4-26-19(23)9-18-16(13(2)20(27-18)17(22)10-21)12-25-11-14-5-7-15(24-3)8-6-14/h5-8,13,16-18,20-22H,4,9-12H2,1-3H3/t13-,16-,17-,18+,20?/m1/s1.
What are the key properties of ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate?
ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate has a molecular weight of 382.45 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate is sourced from PubChem (CID 59916231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).