(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde

C38H46O6SSi — CID 15976197

IUPAC(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde
SMILESCC1(C)[C@@H]2C[C@@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)CC[C@]1(C=O)[C@H]3O[C@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H46O6SSi/c1-35(2,3)46(29-17-11-7-12-18-29,30-19-13-8-14-20-30)43-24-23-37-25-31-32(26-45(41,42)28-15-9-6-10-16-28)44-34(37)38(27-39,36(31,4)5)22-21-33(37)40/h6-20,27,31-32,34H,21-26H2,1-5H3/t31-,32+,34+,37+,38+/m1/s1
InChIKeyVCFYTZIRNLJVIH-PDDPKBQHSA-N
MW658.93 g/mol
LogP5.78
Rot. Bonds10

About (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde

(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde (PubChem CID 15976197) has the molecular formula C38H46O6SSi and a molecular weight of 658.93 g/mol. Its IUPAC name is (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde.

Molecular Properties

Compound Name(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde
PubChem CID15976197
Molecular FormulaC38H46O6SSi
Molecular Weight658.93 g/mol
Exact Mass658.28
IUPAC Name(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde
SMILESCC1(C)[C@@H]2C[C@@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)CC[C@]1(C=O)[C@H]3O[C@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H46O6SSi/c1-35(2,3)46(29-17-11-7-12-18-29,30-19-13-8-14-20-30)43-24-23-37-25-31-32(26-45(41,42)28-15-9-6-10-16-28)44-34(37)38(27-39,36(31,4)5)22-21-33(37)40/h6-20,27,31-32,34H,21-26H2,1-5H3/t31-,32+,34+,37+,38+/m1/s1
InChIKeyVCFYTZIRNLJVIH-PDDPKBQHSA-N
XLogP5.78
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.93
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde?
The IUPAC name of (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde (CID 15976197) is (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde.
What is the SMILES notation for (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde?
The canonical SMILES for (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde is CC1(C)[C@@H]2C[C@@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)CC[C@]1(C=O)[C@H]3O[C@H]2CS(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde?
The InChIKey is VCFYTZIRNLJVIH-PDDPKBQHSA-N. The full InChI is InChI=1S/C38H46O6SSi/c1-35(2,3)46(29-17-11-7-12-18-29,30-19-13-8-14-20-30)43-24-23-37-25-31-32(26-45(41,42)28-15-9-6-10-16-28)44-34(37)38(27-39,36(31,4)5)22-21-33(37)40/h6-20,27,31-32,34H,21-26H2,1-5H3/t31-,32+,34+,37+,38+/m1/s1.
What are the key properties of (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde?
(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde has a molecular weight of 658.93 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde is sourced from PubChem (CID 15976197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).