[(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate

C41H58O13SSi — CID 11040119

IUPAC[(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate
SMILESCOc1ccc(CO[C@@H](C(=O)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OS(C)(=O)=O)[C@@](O)(COC(=O)c3ccccc3)[C@H]2C=O)C2CCC(=O)[C@@H](O)C2(C)C)cc1
InChIInChI=1S/C41H58O13SSi/c1-38(2,3)56(9,10)54-32-22-33(53-55(8,48)49)41(47,25-52-37(46)27-14-12-11-13-15-27)31(23-42)40(32,6)36(45)34(29-20-21-30(43)35(44)39(29,4)5)51-24-26-16-18-28(50-7)19-17-26/h11-19,23,29,31-35,44,47H,20-22,24-25H2,1-10H3/t29?,31-,32-,33-,34+,35+,40-,41+/m0/s1
InChIKeyLEBXJAUFDJLNKI-BMBYPDDNSA-N
MW819.05 g/mol
LogP5.06
Rot. Bonds15

About [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate

[(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate (PubChem CID 11040119) has the molecular formula C41H58O13SSi and a molecular weight of 819.05 g/mol. Its IUPAC name is [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate
PubChem CID11040119
Molecular FormulaC41H58O13SSi
Molecular Weight819.05 g/mol
Exact Mass818.34
IUPAC Name[(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate
SMILESCOc1ccc(CO[C@@H](C(=O)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OS(C)(=O)=O)[C@@](O)(COC(=O)c3ccccc3)[C@H]2C=O)C2CCC(=O)[C@@H](O)C2(C)C)cc1
InChIInChI=1S/C41H58O13SSi/c1-38(2,3)56(9,10)54-32-22-33(53-55(8,48)49)41(47,25-52-37(46)27-14-12-11-13-15-27)31(23-42)40(32,6)36(45)34(29-20-21-30(43)35(44)39(29,4)5)51-24-26-16-18-28(50-7)19-17-26/h11-19,23,29,31-35,44,47H,20-22,24-25H2,1-10H3/t29?,31-,32-,33-,34+,35+,40-,41+/m0/s1
InChIKeyLEBXJAUFDJLNKI-BMBYPDDNSA-N
XLogP5.06
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.05
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate?
The IUPAC name of [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate (CID 11040119) is [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate.
What is the SMILES notation for [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate?
The canonical SMILES for [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate is COc1ccc(CO[C@@H](C(=O)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OS(C)(=O)=O)[C@@](O)(COC(=O)c3ccccc3)[C@H]2C=O)C2CCC(=O)[C@@H](O)C2(C)C)cc1.
What is the InChIKey of [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate?
The InChIKey is LEBXJAUFDJLNKI-BMBYPDDNSA-N. The full InChI is InChI=1S/C41H58O13SSi/c1-38(2,3)56(9,10)54-32-22-33(53-55(8,48)49)41(47,25-52-37(46)27-14-12-11-13-15-27)31(23-42)40(32,6)36(45)34(29-20-21-30(43)35(44)39(29,4)5)51-24-26-16-18-28(50-7)19-17-26/h11-19,23,29,31-35,44,47H,20-22,24-25H2,1-10H3/t29?,31-,32-,33-,34+,35+,40-,41+/m0/s1.
What are the key properties of [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate?
[(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate has a molecular weight of 819.05 g/mol, XLogP of 5.06, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate is sourced from PubChem (CID 11040119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).