ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

C31H32F2O7 — CID 135003927

IUPACethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O
InChIInChI=1S/C31H32F2O7/c1-2-37-30(35)31(32,33)29-26(34)28(39-20-24-16-10-5-11-17-24)27(38-19-23-14-8-4-9-15-23)25(40-29)21-36-18-22-12-6-3-7-13-22/h3-17,25,27-29H,2,18-21H2,1H3/t25?,27-,28+,29+/m0/s1
InChIKeyMPYIGAYOCMKXNG-RPIIIBATSA-N
MW554.59 g/mol
LogP4.91
Rot. Bonds13

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

ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 135003927) has the molecular formula C31H32F2O7 and a molecular weight of 554.59 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID135003927
Molecular FormulaC31H32F2O7
Molecular Weight554.59 g/mol
Exact Mass554.21
IUPAC Nameethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O
InChIInChI=1S/C31H32F2O7/c1-2-37-30(35)31(32,33)29-26(34)28(39-20-24-16-10-5-11-17-24)27(38-19-23-14-8-4-9-15-23)25(40-29)21-36-18-22-12-6-3-7-13-22/h3-17,25,27-29H,2,18-21H2,1H3/t25?,27-,28+,29+/m0/s1
InChIKeyMPYIGAYOCMKXNG-RPIIIBATSA-N
XLogP4.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 135003927) is ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is CCOC(=O)C(F)(F)[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O.
What is the InChIKey of ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is MPYIGAYOCMKXNG-RPIIIBATSA-N. The full InChI is InChI=1S/C31H32F2O7/c1-2-37-30(35)31(32,33)29-26(34)28(39-20-24-16-10-5-11-17-24)27(38-19-23-14-8-4-9-15-23)25(40-29)21-36-18-22-12-6-3-7-13-22/h3-17,25,27-29H,2,18-21H2,1H3/t25?,27-,28+,29+/m0/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 554.59 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 135003927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).