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

C38H40F2O8 — CID 134864618

IUPACethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@]1(O)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40F2O8/c1-2-44-36(41)37(39,40)38(42)35(47-26-31-21-13-6-14-22-31)34(46-25-30-19-11-5-12-20-30)33(45-24-29-17-9-4-10-18-29)32(48-38)27-43-23-28-15-7-3-8-16-28/h3-22,32-35,42H,2,23-27H2,1H3/t32?,33-,34?,35-,38-/m1/s1
InChIKeyHVGFZEYGNHVSDO-ILEITMQRSA-N
MW662.73 g/mol
LogP6.25
Rot. Bonds16

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

ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 134864618) has the molecular formula C38H40F2O8 and a molecular weight of 662.73 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID134864618
Molecular FormulaC38H40F2O8
Molecular Weight662.73 g/mol
Exact Mass662.27
IUPAC Nameethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@]1(O)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40F2O8/c1-2-44-36(41)37(39,40)38(42)35(47-26-31-21-13-6-14-22-31)34(46-25-30-19-11-5-12-20-30)33(45-24-29-17-9-4-10-18-29)32(48-38)27-43-23-28-15-7-3-8-16-28/h3-22,32-35,42H,2,23-27H2,1H3/t32?,33-,34?,35-,38-/m1/s1
InChIKeyHVGFZEYGNHVSDO-ILEITMQRSA-N
XLogP6.25
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 134864618) is ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is CCOC(=O)C(F)(F)[C@]1(O)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is HVGFZEYGNHVSDO-ILEITMQRSA-N. The full InChI is InChI=1S/C38H40F2O8/c1-2-44-36(41)37(39,40)38(42)35(47-26-31-21-13-6-14-22-31)34(46-25-30-19-11-5-12-20-30)33(45-24-29-17-9-4-10-18-29)32(48-38)27-43-23-28-15-7-3-8-16-28/h3-22,32-35,42H,2,23-27H2,1H3/t32?,33-,34?,35-,38-/m1/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 662.73 g/mol, XLogP of 6.25, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(2R,3R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 134864618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).