ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate

C31H34F2O7 — CID 101138797

IUPACethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H34F2O7/c1-2-36-30(35)31(32,33)29-28(39-21-24-16-10-5-11-17-24)27(38-20-23-14-8-4-9-15-23)26(25(18-34)40-29)37-19-22-12-6-3-7-13-22/h3-17,25-29,34H,2,18-21H2,1H3/t25-,26+,27-,28+,29+/m0/s1
InChIKeyUHYJBYYIDBQPST-XPLNXOJDSA-N
MW556.60 g/mol
LogP4.70
Rot. Bonds13

About ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate

ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate (PubChem CID 101138797) has the molecular formula C31H34F2O7 and a molecular weight of 556.60 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
PubChem CID101138797
Molecular FormulaC31H34F2O7
Molecular Weight556.60 g/mol
Exact Mass556.23
IUPAC Nameethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H34F2O7/c1-2-36-30(35)31(32,33)29-28(39-21-24-16-10-5-11-17-24)27(38-20-23-14-8-4-9-15-23)26(25(18-34)40-29)37-19-22-12-6-3-7-13-22/h3-17,25-29,34H,2,18-21H2,1H3/t25-,26+,27-,28+,29+/m0/s1
InChIKeyUHYJBYYIDBQPST-XPLNXOJDSA-N
XLogP4.70
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate with MolForge

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Related Compounds

ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168
1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroacetate
CID 157419233
ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
CID 123353056
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
ethyl 2,2-difluoro-2-[(2R,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089164
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 102356522
[(2R,3R,4S,5R)-5-(bromomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 13009797
[(2R,3S,4R,5S,6R)-6-pent-1-ynyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11641847
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate (CID 101138797) is ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate is CCOC(=O)C(F)(F)[C@@H]1O[C@@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The InChIKey is UHYJBYYIDBQPST-XPLNXOJDSA-N. The full InChI is InChI=1S/C31H34F2O7/c1-2-36-30(35)31(32,33)29-28(39-21-24-16-10-5-11-17-24)27(38-20-23-14-8-4-9-15-23)26(25(18-34)40-29)37-19-22-12-6-3-7-13-22/h3-17,25-29,34H,2,18-21H2,1H3/t25-,26+,27-,28+,29+/m0/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate has a molecular weight of 556.60 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate is sourced from PubChem (CID 101138797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).