[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate

C31H42O8SSi — CID 11204201

IUPAC[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[Si](CC)(CC)C(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H42O8SSi/c1-7-40-31-28(38-30(34)24-18-14-11-15-19-24)27(39-41(8-2,9-3)21(4)5)26(36-22(6)32)25(37-31)20-35-29(33)23-16-12-10-13-17-23/h10-19,21,25-28,31H,7-9,20H2,1-6H3/t25-,26+,27+,28-,31+/m1/s1
InChIKeyJXPZSUYLJRIBBC-GJMZGWRTSA-N
MW602.82 g/mol
LogP6.26
Rot. Bonds13

About [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 11204201) has the molecular formula C31H42O8SSi and a molecular weight of 602.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
PubChem CID11204201
Molecular FormulaC31H42O8SSi
Molecular Weight602.82 g/mol
Exact Mass602.24
IUPAC Name[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[Si](CC)(CC)C(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H42O8SSi/c1-7-40-31-28(38-30(34)24-18-14-11-15-19-24)27(39-41(8-2,9-3)21(4)5)26(36-22(6)32)25(37-31)20-35-29(33)23-16-12-10-13-17-23/h10-19,21,25-28,31H,7-9,20H2,1-6H3/t25-,26+,27+,28-,31+/m1/s1
InChIKeyJXPZSUYLJRIBBC-GJMZGWRTSA-N
XLogP6.26
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 56.26
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'}

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Related Compounds

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Piperenol A triacetate
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Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
(2R,3S,4S)-5-Acetoxy-2-((benzoyloxy)methyl)-4-fluorotetrahydrothiophen-3-yl benzoate
CID 10993461
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
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CID 72980579
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 102147600
[(2R)-2-acetyloxy-2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
CID 177657171

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate (CID 11204201) is [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate is CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[Si](CC)(CC)C(C)C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?
The InChIKey is JXPZSUYLJRIBBC-GJMZGWRTSA-N. The full InChI is InChI=1S/C31H42O8SSi/c1-7-40-31-28(38-30(34)24-18-14-11-15-19-24)27(39-41(8-2,9-3)21(4)5)26(36-22(6)32)25(37-31)20-35-29(33)23-16-12-10-13-17-23/h10-19,21,25-28,31H,7-9,20H2,1-6H3/t25-,26+,27+,28-,31+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 602.82 g/mol, XLogP of 6.26, 13 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-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 11204201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).