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

C38H48O6SSi — CID 10865249

IUPAC(1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-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@@H](O)CC[C@]1(C=O)[C@H]3O[C@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H48O6SSi/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/h6-20,27,31-34,40H,21-26H2,1-5H3/t31-,32-,33-,34-,37-,38-/m0/s1
InChIKeySRMSPGFCIRGSED-FFIZALLVSA-N
MW660.95 g/mol
LogP5.57
Rot. Bonds10

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

(1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde (PubChem CID 10865249) has the molecular formula C38H48O6SSi and a molecular weight of 660.95 g/mol. Its IUPAC name is (1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde.

Molecular Properties

Compound Name(1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde
PubChem CID10865249
Molecular FormulaC38H48O6SSi
Molecular Weight660.95 g/mol
Exact Mass660.29
IUPAC Name(1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-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@@H](O)CC[C@]1(C=O)[C@H]3O[C@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H48O6SSi/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/h6-20,27,31-34,40H,21-26H2,1-5H3/t31-,32-,33-,34-,37-,38-/m0/s1
InChIKeySRMSPGFCIRGSED-FFIZALLVSA-N
XLogP5.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde?
The IUPAC name of (1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde (CID 10865249) is (1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde.
What is the SMILES notation for (1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde?
The canonical SMILES for (1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-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@@H](O)CC[C@]1(C=O)[C@H]3O[C@H]2CS(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde?
The InChIKey is SRMSPGFCIRGSED-FFIZALLVSA-N. The full InChI is InChI=1S/C38H48O6SSi/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/h6-20,27,31-34,40H,21-26H2,1-5H3/t31-,32-,33-,34-,37-,38-/m0/s1.
What are the key properties of (1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde?
(1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde has a molecular weight of 660.95 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7R,8S,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-hydroxy-2,2-dimethyl-9-oxatricyclo[5.3.1.03,8]undecane-3-carbaldehyde is sourced from PubChem (CID 10865249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).