[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate

C35H46O7SSi — CID 45273869

IUPAC[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H46O7SSi/c1-25(37)39-32-31(38-23-26-16-10-7-11-17-26)29(22-36)41-34(42-44(5,6)35(2,3)4)33(32)40-30(27-18-12-8-13-19-27)24-43-28-20-14-9-15-21-28/h7-21,29-34,36H,22-24H2,1-6H3/t29-,30-,31-,32+,33-,34+/m1/s1
InChIKeyBMPNTJLSMUIKGP-LDEGSGOCSA-N
MW638.90 g/mol
LogP7.16
Rot. Bonds13

About [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate

[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate (PubChem CID 45273869) has the molecular formula C35H46O7SSi and a molecular weight of 638.90 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate
PubChem CID45273869
Molecular FormulaC35H46O7SSi
Molecular Weight638.90 g/mol
Exact Mass638.27
IUPAC Name[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H46O7SSi/c1-25(37)39-32-31(38-23-26-16-10-7-11-17-26)29(22-36)41-34(42-44(5,6)35(2,3)4)33(32)40-30(27-18-12-8-13-19-27)24-43-28-20-14-9-15-21-28/h7-21,29-34,36H,22-24H2,1-6H3/t29-,30-,31-,32+,33-,34+/m1/s1
InChIKeyBMPNTJLSMUIKGP-LDEGSGOCSA-N
XLogP7.16
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate with MolForge

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Related Compounds

tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
[(6R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126713895
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11114910
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-ol
CID 11476506
(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxan-2-ol
CID 15082107
(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol
CID 15521065
2-(4,5-bis(benzyloxy)-6-(benzyloxymethyl)-2-(phenylthio)tetrahydro-2H-pyran-3-yloxy)-6-(ethanoyloxymethyl)tetrahydro-2H-pyran-3,4,5-triyl triethanoate
CID 16210722
[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 21607912

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate (CID 45273869) is [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate?
The InChIKey is BMPNTJLSMUIKGP-LDEGSGOCSA-N. The full InChI is InChI=1S/C35H46O7SSi/c1-25(37)39-32-31(38-23-26-16-10-7-11-17-26)29(22-36)41-34(42-44(5,6)35(2,3)4)33(32)40-30(27-18-12-8-13-19-27)24-43-28-20-14-9-15-21-28/h7-21,29-34,36H,22-24H2,1-6H3/t29-,30-,31-,32+,33-,34+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate?
[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate has a molecular weight of 638.90 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] acetate is sourced from PubChem (CID 45273869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).