ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate

C35H41F2NO7 — CID 162590557

IUPACethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate
SMILESCCOC(=O)CCC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C35H41F2NO7/c1-3-42-30(40)19-20-35(36,37)34-31(38-25(2)39)33(44-23-28-17-11-6-12-18-28)32(43-22-27-15-9-5-10-16-27)29(45-34)24-41-21-26-13-7-4-8-14-26/h4-18,29,31-34H,3,19-24H2,1-2H3,(H,38,39)/t29-,31-,32+,33-,34+/m1/s1
InChIKeyGTIDKSUULVJLCN-WJYBGUOCSA-N
MW625.71 g/mol
LogP5.62
Rot. Bonds16

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

ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate (PubChem CID 162590557) has the molecular formula C35H41F2NO7 and a molecular weight of 625.71 g/mol. Its IUPAC name is ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate
PubChem CID162590557
Molecular FormulaC35H41F2NO7
Molecular Weight625.71 g/mol
Exact Mass625.29
IUPAC Nameethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate
SMILESCCOC(=O)CCC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C35H41F2NO7/c1-3-42-30(40)19-20-35(36,37)34-31(38-25(2)39)33(44-23-28-17-11-6-12-18-28)32(43-22-27-15-9-5-10-16-27)29(45-34)24-41-21-26-13-7-4-8-14-26/h4-18,29,31-34H,3,19-24H2,1-2H3,(H,38,39)/t29-,31-,32+,33-,34+/m1/s1
InChIKeyGTIDKSUULVJLCN-WJYBGUOCSA-N
XLogP5.62
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate?
The IUPAC name of ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate (CID 162590557) is ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate.
What is the SMILES notation for ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate?
The canonical SMILES for ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate is CCOC(=O)CCC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate?
The InChIKey is GTIDKSUULVJLCN-WJYBGUOCSA-N. The full InChI is InChI=1S/C35H41F2NO7/c1-3-42-30(40)19-20-35(36,37)34-31(38-25(2)39)33(44-23-28-17-11-6-12-18-28)32(43-22-27-15-9-5-10-16-27)29(45-34)24-41-21-26-13-7-4-8-14-26/h4-18,29,31-34H,3,19-24H2,1-2H3,(H,38,39)/t29-,31-,32+,33-,34+/m1/s1.
What are the key properties of ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate?
ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate has a molecular weight of 625.71 g/mol, XLogP of 5.62, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,4-difluorobutanoate is sourced from PubChem (CID 162590557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).