[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate

C34H40O8SSi — CID 11664564

IUPAC[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C34H40O8SSi/c1-23(35)39-28-27(22-38-31(36)24-16-10-7-11-17-24)40-33(43-26-20-14-9-15-21-26)30(29(28)42-44(5,6)34(2,3)4)41-32(37)25-18-12-8-13-19-25/h7-21,27-30,33H,22H2,1-6H3/t27-,28+,29+,30-,33+/m1/s1
InChIKeyHCFLYXRVPOIVBR-KNBRVHHSSA-N
MW636.84 g/mol
LogP6.91
Rot. Bonds10

About [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 11664564) has the molecular formula C34H40O8SSi and a molecular weight of 636.84 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
PubChem CID11664564
Molecular FormulaC34H40O8SSi
Molecular Weight636.84 g/mol
Exact Mass636.22
IUPAC Name[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C34H40O8SSi/c1-23(35)39-28-27(22-38-31(36)24-16-10-7-11-17-24)40-33(43-26-20-14-9-15-21-26)30(29(28)42-44(5,6)34(2,3)4)41-32(37)25-18-12-8-13-19-25/h7-21,27-30,33H,22H2,1-6H3/t27-,28+,29+,30-,33+/m1/s1
InChIKeyHCFLYXRVPOIVBR-KNBRVHHSSA-N
XLogP6.91
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
CID 101236706
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate
CID 11365855
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
CID 11479866
[(2R,3R,4R,5R,6S)-5-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 69037132
(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
CID 570155
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 11814755
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (CID 11664564) is [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is CC(=O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The InChIKey is HCFLYXRVPOIVBR-KNBRVHHSSA-N. The full InChI is InChI=1S/C34H40O8SSi/c1-23(35)39-28-27(22-38-31(36)24-16-10-7-11-17-24)40-33(43-26-20-14-9-15-21-26)30(29(28)42-44(5,6)34(2,3)4)41-32(37)25-18-12-8-13-19-25/h7-21,27-30,33H,22H2,1-6H3/t27-,28+,29+,30-,33+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 636.84 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 11664564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).