(2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane

C30H33F3O8S — CID 67351612

IUPAC(2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(OC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H33F3O8S/c1-36-28-29(37-2,42(34,35)30(31,32)33)27(40-20-24-16-10-5-11-17-24)26(39-19-23-14-8-4-9-15-23)25(41-28)21-38-18-22-12-6-3-7-13-22/h3-17,25-28H,18-21H2,1-2H3/t25-,26-,27+,28+,29-/m1/s1
InChIKeyFNUUBZIAWPDKLF-MJXUZWQSSA-N
MW610.65 g/mol
LogP5.02
Rot. Bonds13

About (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane

(2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane (PubChem CID 67351612) has the molecular formula C30H33F3O8S and a molecular weight of 610.65 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane
PubChem CID67351612
Molecular FormulaC30H33F3O8S
Molecular Weight610.65 g/mol
Exact Mass610.18
IUPAC Name(2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(OC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H33F3O8S/c1-36-28-29(37-2,42(34,35)30(31,32)33)27(40-20-24-16-10-5-11-17-24)26(39-19-23-14-8-4-9-15-23)25(41-28)21-38-18-22-12-6-3-7-13-22/h3-17,25-28H,18-21H2,1-2H3/t25-,26-,27+,28+,29-/m1/s1
InChIKeyFNUUBZIAWPDKLF-MJXUZWQSSA-N
XLogP5.02
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane?
The IUPAC name of (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane (CID 67351612) is (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(OC)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane?
The InChIKey is FNUUBZIAWPDKLF-MJXUZWQSSA-N. The full InChI is InChI=1S/C30H33F3O8S/c1-36-28-29(37-2,42(34,35)30(31,32)33)27(40-20-24-16-10-5-11-17-24)26(39-19-23-14-8-4-9-15-23)25(41-28)21-38-18-22-12-6-3-7-13-22/h3-17,25-28H,18-21H2,1-2H3/t25-,26-,27+,28+,29-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane?
(2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane has a molecular weight of 610.65 g/mol, XLogP of 5.02, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2,3-dimethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethylsulfonyl)oxane is sourced from PubChem (CID 67351612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).