(2S,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-ol

C41H50O6SSi — CID 23255418

IUPAC(2S,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-ol
SMILESC[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(C[C@@H]1O)O[C@@H](c1ccccc1)OC[C@@H]2CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C41H50O6SSi/c1-31-27-34(30-46-49(40(2,3)4,36-21-13-7-14-22-36)37-23-15-8-16-24-37)41(28-38(31)42)33(25-26-48(43,44)35-19-11-6-12-20-35)29-45-39(47-41)32-17-9-5-10-18-32/h5-24,31,33-34,38-39,42H,25-30H2,1-4H3/t31-,33-,34-,38-,39-,41+/m0/s1
InChIKeyHNMXNKLYUMBWGA-BDOFAFMLSA-N
MW699.00 g/mol
LogP6.93
Rot. Bonds10

About (2S,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-ol

(2S,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-ol (PubChem CID 23255418) has the molecular formula C41H50O6SSi and a molecular weight of 699.00 g/mol. Its IUPAC name is (2S,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-ol.

Molecular Properties

Compound Name(2S,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-ol
PubChem CID23255418
Molecular FormulaC41H50O6SSi
Molecular Weight699.00 g/mol
Exact Mass698.31
IUPAC Name(2S,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-ol
SMILESC[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(C[C@@H]1O)O[C@@H](c1ccccc1)OC[C@@H]2CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C41H50O6SSi/c1-31-27-34(30-46-49(40(2,3)4,36-21-13-7-14-22-36)37-23-15-8-16-24-37)41(28-38(31)42)33(25-26-48(43,44)35-19-11-6-12-20-35)29-45-39(47-41)32-17-9-5-10-18-32/h5-24,31,33-34,38-39,42H,25-30H2,1-4H3/t31-,33-,34-,38-,39-,41+/m0/s1
InChIKeyHNMXNKLYUMBWGA-BDOFAFMLSA-N
XLogP6.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.00
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,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-ol?
The IUPAC name of (2S,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-ol (CID 23255418) is (2S,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-ol.
What is the SMILES notation for (2S,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-ol?
The canonical SMILES for (2S,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-ol is C[C@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(C[C@@H]1O)O[C@@H](c1ccccc1)OC[C@@H]2CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,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-ol?
The InChIKey is HNMXNKLYUMBWGA-BDOFAFMLSA-N. The full InChI is InChI=1S/C41H50O6SSi/c1-31-27-34(30-46-49(40(2,3)4,36-21-13-7-14-22-36)37-23-15-8-16-24-37)41(28-38(31)42)33(25-26-48(43,44)35-19-11-6-12-20-35)29-45-39(47-41)32-17-9-5-10-18-32/h5-24,31,33-34,38-39,42H,25-30H2,1-4H3/t31-,33-,34-,38-,39-,41+/m0/s1.
What are the key properties of (2S,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-ol?
(2S,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-ol has a molecular weight of 699.00 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,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-ol is sourced from PubChem (CID 23255418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).