(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane

C36H37F3O6 — CID 146165604

IUPAC(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane
SMILESFC(F)(F)CO[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C36H37F3O6/c37-36(38,39)26-44-35-34(43-24-30-19-11-4-12-20-30)33(42-23-29-17-9-3-10-18-29)32(41-22-28-15-7-2-8-16-28)31(45-35)25-40-21-27-13-5-1-6-14-27/h1-20,31-35H,21-26H2/t31?,32-,33?,34?,35-/m1/s1
InChIKeyHKEHLFAPILAUPO-HKNGFBSTSA-N
MW622.68 g/mol
LogP7.26
Rot. Bonds15

About (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane

(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane (PubChem CID 146165604) has the molecular formula C36H37F3O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane.

Molecular Properties

Compound Name(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane
PubChem CID146165604
Molecular FormulaC36H37F3O6
Molecular Weight622.68 g/mol
Exact Mass622.25
IUPAC Name(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane
SMILESFC(F)(F)CO[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C36H37F3O6/c37-36(38,39)26-44-35-34(43-24-30-19-11-4-12-20-30)33(42-23-29-17-9-3-10-18-29)32(41-22-28-15-7-2-8-16-28)31(45-35)25-40-21-27-13-5-1-6-14-27/h1-20,31-35H,21-26H2/t31?,32-,33?,34?,35-/m1/s1
InChIKeyHKEHLFAPILAUPO-HKNGFBSTSA-N
XLogP7.26
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011257
(2R,3S,4S,5R)-2,5-bis(benzyloxy)-1,6-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011274
(2R,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol
CID 3011275
(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011286
(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011287
Methyl 2,3,4-tri-O-benzyl-alpha-D-glucopyranoside
CID 11190476
(2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
CID 3011254
(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011255
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(3-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011260
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011261
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol
CID 3011262
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(2,4-difluorophenyl)methoxy]hexane-3,4-diol
CID 3011263

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane?
The IUPAC name of (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane (CID 146165604) is (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane.
What is the SMILES notation for (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane?
The canonical SMILES for (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane is FC(F)(F)CO[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane?
The InChIKey is HKEHLFAPILAUPO-HKNGFBSTSA-N. The full InChI is InChI=1S/C36H37F3O6/c37-36(38,39)26-44-35-34(43-24-30-19-11-4-12-20-30)33(42-23-29-17-9-3-10-18-29)32(41-22-28-15-7-2-8-16-28)31(45-35)25-40-21-27-13-5-1-6-14-27/h1-20,31-35H,21-26H2/t31?,32-,33?,34?,35-/m1/s1.
What are the key properties of (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane?
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane has a molecular weight of 622.68 g/mol, XLogP of 7.26, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane is sourced from PubChem (CID 146165604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).