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

C41H48O6SSi — CID 14446849

IUPAC(2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-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/C2=C\CS(=O)(=O)c1ccccc1
InChIInChI=1S/C41H48O6SSi/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/h5-25,31,34,38-39,42H,26-30H2,1-4H3/b33-25+/t31-,34-,38-,39+,41+/m0/s1
InChIKeyACEJFDLMVMKVKQ-ZPZMKVHMSA-N
MW696.98 g/mol
LogP6.85
Rot. Bonds9

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

(2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol (PubChem CID 14446849) has the molecular formula C41H48O6SSi and a molecular weight of 696.98 g/mol. Its IUPAC name is (2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol.

Molecular Properties

Compound Name(2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol
PubChem CID14446849
Molecular FormulaC41H48O6SSi
Molecular Weight696.98 g/mol
Exact Mass696.29
IUPAC Name(2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-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/C2=C\CS(=O)(=O)c1ccccc1
InChIInChI=1S/C41H48O6SSi/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/h5-25,31,34,38-39,42H,26-30H2,1-4H3/b33-25+/t31-,34-,38-,39+,41+/m0/s1
InChIKeyACEJFDLMVMKVKQ-ZPZMKVHMSA-N
XLogP6.85
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
[(2S,6S)-6-[(2R)-1-(benzenesulfonyl)butan-2-yl]oxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 101038654
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767
(2S,3aR,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6a-methyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 23631220
(4S,5R,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-4-hydroxy-5-methyloxan-2-one
CID 11517779
(3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 11146295
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-dioxolan-2-one
CID 134880347
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
CID 11006007
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630

Frequently Asked Questions

What is the IUPAC name of (2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol?
The IUPAC name of (2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol (CID 14446849) is (2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol.
What is the SMILES notation for (2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol?
The canonical SMILES for (2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-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/C2=C\CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol?
The InChIKey is ACEJFDLMVMKVKQ-ZPZMKVHMSA-N. The full InChI is InChI=1S/C41H48O6SSi/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/h5-25,31,34,38-39,42H,26-30H2,1-4H3/b33-25+/t31-,34-,38-,39+,41+/m0/s1.
What are the key properties of (2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol?
(2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol has a molecular weight of 696.98 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5E,6S,8S,9S,11S)-5-[2-(benzenesulfonyl)ethylidene]-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-1,3-dioxaspiro[5.5]undecan-8-ol is sourced from PubChem (CID 14446849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).