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

C38H40F2O7 — CID 135010502

IUPACethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40F2O7/c1-2-43-37(41)38(39,40)36-35(46-26-31-21-13-6-14-22-31)34(45-25-30-19-11-5-12-20-30)33(44-24-29-17-9-4-10-18-29)32(47-36)27-42-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34-,35+,36-/m0/s1
InChIKeyPOCVIVHMXKUPLX-XLIVJYPCSA-N
MW646.73 g/mol
LogP6.93
Rot. Bonds16

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

ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 135010502) has the molecular formula C38H40F2O7 and a molecular weight of 646.73 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID135010502
Molecular FormulaC38H40F2O7
Molecular Weight646.73 g/mol
Exact Mass646.27
IUPAC Nameethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40F2O7/c1-2-43-37(41)38(39,40)36-35(46-26-31-21-13-6-14-22-31)34(45-25-30-19-11-5-12-20-30)33(44-24-29-17-9-4-10-18-29)32(47-36)27-42-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34-,35+,36-/m0/s1
InChIKeyPOCVIVHMXKUPLX-XLIVJYPCSA-N
XLogP6.93
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414287
Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890
[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 10885778
[(2S,3S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44414084
[(2R,3S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44414087
(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440832
(2S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440834
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 58004513
(3R)-2-(Difluoromethylene)-3alpha,4beta,5alpha-tris(benzyloxy)-6beta-(benzyloxymethyl)tetrahydro-2H-pyran
CID 58895812
Ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 85083965
3-(Tetra-O-benzoyl-alpha-glucopyranosyl)-1-propene
CID 127167

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 135010502) is ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is CCOC(=O)C(F)(F)[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is POCVIVHMXKUPLX-XLIVJYPCSA-N. The full InChI is InChI=1S/C38H40F2O7/c1-2-43-37(41)38(39,40)36-35(46-26-31-21-13-6-14-22-31)34(45-25-30-19-11-5-12-20-30)33(44-24-29-17-9-4-10-18-29)32(47-36)27-42-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34-,35+,36-/m0/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 646.73 g/mol, XLogP of 6.93, 16 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-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 135010502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).