[(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate

C42H52O8S2Si — CID 23255420

IUPAC[(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate
SMILESC[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(C[C@@H]1OS(C)(=O)=O)O[C@H](c1ccccc1)OC[C@@H]2CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C42H52O8S2Si/c1-32-28-35(31-48-53(41(2,3)4,37-22-14-8-15-23-37)38-24-16-9-17-25-38)42(29-39(32)50-51(5,43)44)34(26-27-52(45,46)36-20-12-7-13-21-36)30-47-40(49-42)33-18-10-6-11-19-33/h6-25,32,34-35,39-40H,26-31H2,1-5H3/t32-,34-,35-,39-,40+,42+/m0/s1
InChIKeyWOJRUMDLULXUCJ-ICLIMPSNSA-N
MW777.09 g/mol
LogP6.92
Rot. Bonds12

About [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate

[(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate (PubChem CID 23255420) has the molecular formula C42H52O8S2Si and a molecular weight of 777.09 g/mol. Its IUPAC name is [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate
PubChem CID23255420
Molecular FormulaC42H52O8S2Si
Molecular Weight777.09 g/mol
Exact Mass776.29
IUPAC Name[(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate
SMILESC[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(C[C@@H]1OS(C)(=O)=O)O[C@H](c1ccccc1)OC[C@@H]2CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C42H52O8S2Si/c1-32-28-35(31-48-53(41(2,3)4,37-22-14-8-15-23-37)38-24-16-9-17-25-38)42(29-39(32)50-51(5,43)44)34(26-27-52(45,46)36-20-12-7-13-21-36)30-47-40(49-42)33-18-10-6-11-19-33/h6-25,32,34-35,39-40H,26-31H2,1-5H3/t32-,34-,35-,39-,40+,42+/m0/s1
InChIKeyWOJRUMDLULXUCJ-ICLIMPSNSA-N
XLogP6.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.09
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate 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 [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate?
The IUPAC name of [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate (CID 23255420) is [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate.
What is the SMILES notation for [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate?
The canonical SMILES for [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate is C[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(C[C@@H]1OS(C)(=O)=O)O[C@H](c1ccccc1)OC[C@@H]2CCS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate?
The InChIKey is WOJRUMDLULXUCJ-ICLIMPSNSA-N. The full InChI is InChI=1S/C42H52O8S2Si/c1-32-28-35(31-48-53(41(2,3)4,37-22-14-8-15-23-37)38-24-16-9-17-25-38)42(29-39(32)50-51(5,43)44)34(26-27-52(45,46)36-20-12-7-13-21-36)30-47-40(49-42)33-18-10-6-11-19-33/h6-25,32,34-35,39-40H,26-31H2,1-5H3/t32-,34-,35-,39-,40+,42+/m0/s1.
What are the key properties of [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate?
[(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate has a molecular weight of 777.09 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,6R,8S,9S,11S)-5-[2-(benzenesulfonyl)ethyl]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-yl] methanesulfonate is sourced from PubChem (CID 23255420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).