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

C52H66F4O10 — CID 157419233

IUPAC1-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
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CCOC(O)C(F)(F)[C@@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H34F2O5.C26H32F2O5/c2*1-4-21-18(3)22(31-16-19-12-8-6-9-13-19)23(32-17-20-14-10-7-11-15-20)24(33-21)26(27,28)25(29)30-5-2/h6-15,18,21-25,29H,4-5,16-17H2,1-3H3;6-15,18,21-24H,4-5,16-17H2,1-3H3/t18-,21+,22-,23+,24+,25?;18-,21+,22-,23+,24+/m00/s1
InChIKeyBPFDRRAFAJRJRU-CCYIUASPSA-N
MW927.08 g/mol
LogP10.13
Rot. Bonds21

About 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

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 (PubChem CID 157419233) has the molecular formula C52H66F4O10 and a molecular weight of 927.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID157419233
Molecular FormulaC52H66F4O10
Molecular Weight927.08 g/mol
Exact Mass926.46
IUPAC Name1-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
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CCOC(O)C(F)(F)[C@@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H34F2O5.C26H32F2O5/c2*1-4-21-18(3)22(31-16-19-12-8-6-9-13-19)23(32-17-20-14-10-7-11-15-20)24(33-21)26(27,28)25(29)30-5-2/h6-15,18,21-25,29H,4-5,16-17H2,1-3H3;6-15,18,21-24H,4-5,16-17H2,1-3H3/t18-,21+,22-,23+,24+,25?;18-,21+,22-,23+,24+/m00/s1
InChIKeyBPFDRRAFAJRJRU-CCYIUASPSA-N
XLogP10.13
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.08
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
CID 157417521
ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 101138797
ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168
2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate
CID 118175457
bis((2R,3R,4S,5S,6R)-2-(1,1-difluoro-2,2-dimethylpropyl)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane);(2R,3R,4S,5R,6R)-2-(1,1-difluoro-2,2-dimethylpropyl)-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(1,1-difluoro-2-methylpropyl)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(2R,3R,4S,5R,6R)-2-(1,1-difluoro-2-methylpropyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 159395703
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
CID 123353056
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463
lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide
CID 157116241
(2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 58133515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(F)(F)[C@@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CCOC(O)C(F)(F)[C@@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BPFDRRAFAJRJRU-CCYIUASPSA-N. The full InChI is InChI=1S/C26H34F2O5.C26H32F2O5/c2*1-4-21-18(3)22(31-16-19-12-8-6-9-13-19)23(32-17-20-14-10-7-11-15-20)24(33-21)26(27,28)25(29)30-5-2/h6-15,18,21-25,29H,4-5,16-17H2,1-3H3;6-15,18,21-24H,4-5,16-17H2,1-3H3/t18-,21+,22-,23+,24+,25?;18-,21+,22-,23+,24+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 927.08 g/mol, XLogP of 10.13, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157419233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).