[(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate

C31H50O7SSi — CID 11410801

IUPAC[(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(COCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H50O7SSi/c1-23-11-17-28(18-12-23)39(32,33)37-21-24(2)30(35-8)25(3)29(38-40(9,10)31(4,5)6)19-20-36-22-26-13-15-27(34-7)16-14-26/h11-18,24-25,29-30H,19-22H2,1-10H3/t24-,25-,29+,30+/m0/s1
InChIKeyKREHMUIESQOVPS-DARZMLDPSA-N
MW594.89 g/mol
LogP6.99
Rot. Bonds16

About [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate

[(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate (PubChem CID 11410801) has the molecular formula C31H50O7SSi and a molecular weight of 594.89 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate
PubChem CID11410801
Molecular FormulaC31H50O7SSi
Molecular Weight594.89 g/mol
Exact Mass594.30
IUPAC Name[(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(COCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H50O7SSi/c1-23-11-17-28(18-12-23)39(32,33)37-21-24(2)30(35-8)25(3)29(38-40(9,10)31(4,5)6)19-20-36-22-26-13-15-27(34-7)16-14-26/h11-18,24-25,29-30H,19-22H2,1-10H3/t24-,25-,29+,30+/m0/s1
InChIKeyKREHMUIESQOVPS-DARZMLDPSA-N
XLogP6.99
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate (CID 11410801) is [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate is COc1ccc(COCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate?
The InChIKey is KREHMUIESQOVPS-DARZMLDPSA-N. The full InChI is InChI=1S/C31H50O7SSi/c1-23-11-17-28(18-12-23)39(32,33)37-21-24(2)30(35-8)25(3)29(38-40(9,10)31(4,5)6)19-20-36-22-26-13-15-27(34-7)16-14-26/h11-18,24-25,29-30H,19-22H2,1-10H3/t24-,25-,29+,30+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate?
[(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate has a molecular weight of 594.89 g/mol, XLogP of 6.99, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11410801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).