[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate

C47H50O9SSi — CID 45273849

IUPAC[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C47H50O9SSi/c1-47(2,3)58(4,5)56-46-42(52-39(33-21-11-6-12-22-33)32-57-37-29-19-10-20-30-37)41(55-45(50)36-27-17-9-18-28-36)40(54-44(49)35-25-15-8-16-26-35)38(53-46)31-51-43(48)34-23-13-7-14-24-34/h6-30,38-42,46H,31-32H2,1-5H3/t38-,39-,40+,41+,42-,46+/m1/s1
InChIKeyWZPFNUCIOXJANW-BOVGASLZSA-N
MW819.06 g/mol
LogP9.96
Rot. Bonds15

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

[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate (PubChem CID 45273849) has the molecular formula C47H50O9SSi and a molecular weight of 819.06 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate
PubChem CID45273849
Molecular FormulaC47H50O9SSi
Molecular Weight819.06 g/mol
Exact Mass818.29
IUPAC Name[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C47H50O9SSi/c1-47(2,3)58(4,5)56-46-42(52-39(33-21-11-6-12-22-33)32-57-37-29-19-10-20-30-37)41(55-45(50)36-27-17-9-18-28-36)40(54-44(49)35-25-15-8-16-26-35)38(53-46)31-51-43(48)34-23-13-7-14-24-34/h6-30,38-42,46H,31-32H2,1-5H3/t38-,39-,40+,41+,42-,46+/m1/s1
InChIKeyWZPFNUCIOXJANW-BOVGASLZSA-N
XLogP9.96
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.06
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Related Compounds

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[1-oxo-3-phenyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiin-2-yl]-phenylmethanone
CID 44312702
(7,8-Bis-benzyloxy-6-benzyloxymethyl-3-phenyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalen-2-yl)-phenyl-methanone
CID 44312703
[(2R,3R,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137638322
[(2R,3S,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137658190
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[4,5-Bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73409045
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 10581836
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 11238760
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate (CID 45273849) is [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate is CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate?
The InChIKey is WZPFNUCIOXJANW-BOVGASLZSA-N. The full InChI is InChI=1S/C47H50O9SSi/c1-47(2,3)58(4,5)56-46-42(52-39(33-21-11-6-12-22-33)32-57-37-29-19-10-20-30-37)41(55-45(50)36-27-17-9-18-28-36)40(54-44(49)35-25-15-8-16-26-35)38(53-46)31-51-43(48)34-23-13-7-14-24-34/h6-30,38-42,46H,31-32H2,1-5H3/t38-,39-,40+,41+,42-,46+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 819.06 g/mol, XLogP of 9.96, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 45273849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).