[(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane

C46H61FO5SSi — CID 101338577

IUPAC[(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@]1(C)[C@@H](CC(F)Sc1ccccc1)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C46H61FO5SSi/c1-34(2)54(35(3)4,36(5)6)52-44-28-41(49-31-38-22-14-9-15-23-38)42(33-48-30-37-20-12-8-13-21-37)51-46(44,7)43(50-32-39-24-16-10-17-25-39)29-45(47)53-40-26-18-11-19-27-40/h8-27,34-36,41-45H,28-33H2,1-7H3/t41-,42+,43+,44+,45?,46-/m0/s1
InChIKeyDRYRLWDNYSKGGH-OKPBBVAESA-N
MW773.14 g/mol
LogP11.96
Rot. Bonds20

About [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane

[(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 101338577) has the molecular formula C46H61FO5SSi and a molecular weight of 773.14 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane
PubChem CID101338577
Molecular FormulaC46H61FO5SSi
Molecular Weight773.14 g/mol
Exact Mass772.40
IUPAC Name[(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@]1(C)[C@@H](CC(F)Sc1ccccc1)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C46H61FO5SSi/c1-34(2)54(35(3)4,36(5)6)52-44-28-41(49-31-38-22-14-9-15-23-38)42(33-48-30-37-20-12-8-13-21-37)51-46(44,7)43(50-32-39-24-16-10-17-25-39)29-45(47)53-40-26-18-11-19-27-40/h8-27,34-36,41-45H,28-33H2,1-7H3/t41-,42+,43+,44+,45?,46-/m0/s1
InChIKeyDRYRLWDNYSKGGH-OKPBBVAESA-N
XLogP11.96
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.14
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715644
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
CID 134936710
[3-Acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
CID 135060785
Ethyl 2,3,4,6-tetra-O-benzyl-beta-D-thiogalactopyranoside
CID 563132
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886062

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane (CID 101338577) is [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@]1(C)[C@@H](CC(F)Sc1ccccc1)OCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is DRYRLWDNYSKGGH-OKPBBVAESA-N. The full InChI is InChI=1S/C46H61FO5SSi/c1-34(2)54(35(3)4,36(5)6)52-44-28-41(49-31-38-22-14-9-15-23-38)42(33-48-30-37-20-12-8-13-21-37)51-46(44,7)43(50-32-39-24-16-10-17-25-39)29-45(47)53-40-26-18-11-19-27-40/h8-27,34-36,41-45H,28-33H2,1-7H3/t41-,42+,43+,44+,45?,46-/m0/s1.
What are the key properties of [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane?
[(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 773.14 g/mol, XLogP of 11.96, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 101338577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).