(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane

C33H33FO4S — CID 134936710

IUPAC(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
SMILESF[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C33H33FO4S/c34-33-32(39-28-19-11-4-12-20-28)31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(38-33)24-35-21-25-13-5-1-6-14-25/h1-20,29-33H,21-24H2/t29-,30-,31+,32+,33+/m1/s1
InChIKeyZTNQTIBHABHERH-ZPZOKNLESA-N
MW544.69 g/mol
LogP7.23
Rot. Bonds12

About (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane

(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane (PubChem CID 134936710) has the molecular formula C33H33FO4S and a molecular weight of 544.69 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
PubChem CID134936710
Molecular FormulaC33H33FO4S
Molecular Weight544.69 g/mol
Exact Mass544.21
IUPAC Name(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
SMILESF[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C33H33FO4S/c34-33-32(39-28-19-11-4-12-20-28)31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(38-33)24-35-21-25-13-5-1-6-14-25/h1-20,29-33H,21-24H2/t29-,30-,31+,32+,33+/m1/s1
InChIKeyZTNQTIBHABHERH-ZPZOKNLESA-N
XLogP7.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane with MolForge

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499850
(2R,3S,4R,4aS,10bR)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499851
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715644
(2R,3S,4R,4aS,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715645
(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715648
(2R,3S,4R,4aS,6S,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715656
(2R,3S,4R,4aS,6R,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715659
(2R,3S,4R,4aS,6R,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715662
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane?
The IUPAC name of (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane (CID 134936710) is (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane is F[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane?
The InChIKey is ZTNQTIBHABHERH-ZPZOKNLESA-N. The full InChI is InChI=1S/C33H33FO4S/c34-33-32(39-28-19-11-4-12-20-28)31(37-23-27-17-9-3-10-18-27)30(36-22-26-15-7-2-8-16-26)29(38-33)24-35-21-25-13-5-1-6-14-25/h1-20,29-33H,21-24H2/t29-,30-,31+,32+,33+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane?
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane has a molecular weight of 544.69 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane is sourced from PubChem (CID 134936710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).