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

C39H48O9S2Si — CID 102004993

IUPACmethylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate
SMILESCC1(C)C2CC3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)CCC1(C(=O)OS(C)(=O)=O)C3OC2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C39H48O9S2Si/c1-36(2,3)51(29-18-12-8-13-19-29,30-20-14-9-15-21-30)46-25-24-38-26-31-32(27-50(44,45)28-16-10-7-11-17-28)47-34(38)39(37(31,4)5,23-22-33(38)40)35(41)48-49(6,42)43/h7-21,31-32,34H,22-27H2,1-6H3
InChIKeyMIZHDMNJUJIZIL-UHFFFAOYSA-N
MW753.02 g/mol
LogP5.08
Rot. Bonds11

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

methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate (PubChem CID 102004993) has the molecular formula C39H48O9S2Si and a molecular weight of 753.02 g/mol. Its IUPAC name is methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate.

Molecular Properties

Compound Namemethylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate
PubChem CID102004993
Molecular FormulaC39H48O9S2Si
Molecular Weight753.02 g/mol
Exact Mass752.25
IUPAC Namemethylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate
SMILESCC1(C)C2CC3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)CCC1(C(=O)OS(C)(=O)=O)C3OC2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C39H48O9S2Si/c1-36(2,3)51(29-18-12-8-13-19-29,30-20-14-9-15-21-30)46-25-24-38-26-31-32(27-50(44,45)28-16-10-7-11-17-28)47-34(38)39(37(31,4)5,23-22-33(38)40)35(41)48-49(6,42)43/h7-21,31-32,34H,22-27H2,1-6H3
InChIKeyMIZHDMNJUJIZIL-UHFFFAOYSA-N
XLogP5.08
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.02
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,5S,8R,10R,11R)-11-(benzenesulfonylmethyl)-9,9-dimethyl-3-oxo-4,12-dioxatetracyclo[8.3.1.01,5.08,13]tetradecane-8-carboxylate
CID 134882429
(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
(1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione
CID 10876561
(1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridec-9-ene-4,8-dione
CID 10952698
(1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione
CID 11061594
methyl (1R,5S,8R,10R,11R,13S)-11-(benzenesulfonylmethyl)-9,9-dimethyl-3-oxo-4,12-dioxatetracyclo[8.3.1.01,5.08,13]tetradecane-8-carboxylate
CID 11091587
2-[(1R,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]undecan-3-yl]acetonitrile
CID 11399675
(1R,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 11490759
2-[(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]undecan-3-yl]acetonitrile
CID 15975534
(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
(1S,2S,5R,7R,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione
CID 23228963
(1S,2R,6R,7R,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridec-9-ene-4,8-dione
CID 23229283

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate?
The IUPAC name of methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate (CID 102004993) is methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate.
What is the SMILES notation for methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate?
The canonical SMILES for methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate is CC1(C)C2CC3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)CCC1(C(=O)OS(C)(=O)=O)C3OC2CS(=O)(=O)c1ccccc1.
What is the InChIKey of methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate?
The InChIKey is MIZHDMNJUJIZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O9S2Si/c1-36(2,3)51(29-18-12-8-13-19-29,30-20-14-9-15-21-30)46-25-24-38-26-31-32(27-50(44,45)28-16-10-7-11-17-28)47-34(38)39(37(31,4)5,23-22-33(38)40)35(41)48-49(6,42)43/h7-21,31-32,34H,22-27H2,1-6H3.
What are the key properties of methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate?
methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate has a molecular weight of 753.02 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate is sourced from PubChem (CID 102004993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).