(2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C28H30F2O6 — CID 86619972

IUPAC(2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCO[C@]1(O)O[C@H](COCc2ccccc2)C(F)(F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30F2O6/c1-32-28(31)26(35-19-23-15-9-4-10-16-23)25(34-18-22-13-7-3-8-14-22)27(29,30)24(36-28)20-33-17-21-11-5-2-6-12-21/h2-16,24-26,31H,17-20H2,1H3/t24-,25-,26-,28+/m1/s1
InChIKeyDFNCXCXUFAMOML-LHWXFDGDSA-N
MW500.54 g/mol
LogP4.70
Rot. Bonds11

About (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 86619972) has the molecular formula C28H30F2O6 and a molecular weight of 500.54 g/mol. Its IUPAC name is (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID86619972
Molecular FormulaC28H30F2O6
Molecular Weight500.54 g/mol
Exact Mass500.20
IUPAC Name(2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCO[C@]1(O)O[C@H](COCc2ccccc2)C(F)(F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30F2O6/c1-32-28(31)26(35-19-23-15-9-4-10-16-23)25(34-18-22-13-7-3-8-14-22)27(29,30)24(36-28)20-33-17-21-11-5-2-6-12-21/h2-16,24-26,31H,17-20H2,1H3/t24-,25-,26-,28+/m1/s1
InChIKeyDFNCXCXUFAMOML-LHWXFDGDSA-N
XLogP4.70
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5,5-difluoro-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 153362035
[(2R,4R,5S,6R)-6-acetyloxy-3,3,5-trifluoro-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 54763133
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(2Z,3S,5S)-2-benzylidene-4,4-difluoro-5-(phenylmethoxymethyl)oxolan-3-ol
CID 135014548
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]-trimethylsilane
CID 10989341
(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 134830931
(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 51350664
(3R,4S,5R)-3,4-dibenzyl-5-(phenylmethoxymethyl)oxolane-2,3,4-triol
CID 141224072
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 123956429

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 86619972) is (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is CO[C@]1(O)O[C@H](COCc2ccccc2)C(F)(F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is DFNCXCXUFAMOML-LHWXFDGDSA-N. The full InChI is InChI=1S/C28H30F2O6/c1-32-28(31)26(35-19-23-15-9-4-10-16-23)25(34-18-22-13-7-3-8-14-22)27(29,30)24(36-28)20-33-17-21-11-5-2-6-12-21/h2-16,24-26,31H,17-20H2,1H3/t24-,25-,26-,28+/m1/s1.
What are the key properties of (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 500.54 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-5,5-difluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 86619972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).