2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid

C36H36F2O8 — CID 25111747

IUPAC2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
SMILESO=C(O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H36F2O8/c37-35(38,34(39)40)36(41)33(45-24-29-19-11-4-12-20-29)32(44-23-28-17-9-3-10-18-28)31(43-22-27-15-7-2-8-16-27)30(46-36)25-42-21-26-13-5-1-6-14-26/h1-20,30-33,41H,21-25H2,(H,39,40)/t30-,31-,32+,33-,36-/m1/s1
InChIKeyZYMRQERGOGDQRA-IUAHNMCRSA-N
MW634.67 g/mol
LogP5.77
Rot. Bonds15

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

2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid (PubChem CID 25111747) has the molecular formula C36H36F2O8 and a molecular weight of 634.67 g/mol. Its IUPAC name is 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
PubChem CID25111747
Molecular FormulaC36H36F2O8
Molecular Weight634.67 g/mol
Exact Mass634.24
IUPAC Name2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
SMILESO=C(O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H36F2O8/c37-35(38,34(39)40)36(41)33(45-24-29-19-11-4-12-20-29)32(44-23-28-17-9-3-10-18-28)31(43-22-27-15-7-2-8-16-27)30(46-36)25-42-21-26-13-5-1-6-14-26/h1-20,30-33,41H,21-25H2,(H,39,40)/t30-,31-,32+,33-,36-/m1/s1
InChIKeyZYMRQERGOGDQRA-IUAHNMCRSA-N
XLogP5.77
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.67
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5S,6R)-2-[difluoro(pyridin-2-ylsulfonyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 122226659
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid
CID 10985025
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
CID 101168393
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid (CID 25111747) is 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid is O=C(O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid?
The InChIKey is ZYMRQERGOGDQRA-IUAHNMCRSA-N. The full InChI is InChI=1S/C36H36F2O8/c37-35(38,34(39)40)36(41)33(45-24-29-19-11-4-12-20-29)32(44-23-28-17-9-3-10-18-28)31(43-22-27-15-7-2-8-16-27)30(46-36)25-42-21-26-13-5-1-6-14-26/h1-20,30-33,41H,21-25H2,(H,39,40)/t30-,31-,32+,33-,36-/m1/s1.
What are the key properties of 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid?
2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid has a molecular weight of 634.67 g/mol, XLogP of 5.77, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid is sourced from PubChem (CID 25111747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).