ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate

C31H34F2O6 — CID 123353056

IUPACethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1CC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)O1
InChIInChI=1S/C31H34F2O6/c1-2-36-30(34)31(32,33)28-18-26(37-20-24-14-8-4-9-15-24)29(38-21-25-16-10-5-11-17-25)27(39-28)22-35-19-23-12-6-3-7-13-23/h3-17,26-29H,2,18-22H2,1H3
InChIKeyJDOABJYZWWRNQH-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.73
Rot. Bonds13

About ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate

ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate (PubChem CID 123353056) has the molecular formula C31H34F2O6 and a molecular weight of 540.60 g/mol. Its IUPAC name is ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
PubChem CID123353056
Molecular FormulaC31H34F2O6
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Nameethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1CC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)O1
InChIInChI=1S/C31H34F2O6/c1-2-36-30(34)31(32,33)28-18-26(37-20-24-14-8-4-9-15-24)29(38-21-25-16-10-5-11-17-25)27(39-28)22-35-19-23-12-6-3-7-13-23/h3-17,26-29H,2,18-22H2,1H3
InChIKeyJDOABJYZWWRNQH-UHFFFAOYSA-N
XLogP5.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
ethyl 2,2-difluoro-2-[(2R,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089164
ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 101138797
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
ethyl (2S,3R)-2,3-dihydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 73056054
1,1-difluoro-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propan-2-ol
CID 71513608
ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 139265325
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410113
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate (CID 123353056) is ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)C1CC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)O1.
What is the InChIKey of ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate?
The InChIKey is JDOABJYZWWRNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2O6/c1-2-36-30(34)31(32,33)28-18-26(37-20-24-14-8-4-9-15-24)29(38-21-25-16-10-5-11-17-25)27(39-28)22-35-19-23-12-6-3-7-13-23/h3-17,26-29H,2,18-22H2,1H3.
What are the key properties of ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate?
ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate has a molecular weight of 540.60 g/mol, XLogP of 5.73, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 123353056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).