[(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane

C22H36O5SSi — CID 10433392

IUPAC[(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CCC[C@@H]2OC(S(=O)(=O)c3ccccc3)CC[C@H]2O1
InChIInChI=1S/C22H36O5SSi/c1-22(2,3)29(4,5)25-16-17-10-9-13-19-20(26-17)14-15-21(27-19)28(23,24)18-11-7-6-8-12-18/h6-8,11-12,17,19-21H,9-10,13-16H2,1-5H3/t17-,19+,20-,21?/m1/s1
InChIKeyRKUNFLLUCGWUTG-IOTSQUBESA-N
MW440.68 g/mol
LogP4.92
Rot. Bonds5

About [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane

[(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10433392) has the molecular formula C22H36O5SSi and a molecular weight of 440.68 g/mol. Its IUPAC name is [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID10433392
Molecular FormulaC22H36O5SSi
Molecular Weight440.68 g/mol
Exact Mass440.21
IUPAC Name[(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CCC[C@@H]2OC(S(=O)(=O)c3ccccc3)CC[C@H]2O1
InChIInChI=1S/C22H36O5SSi/c1-22(2,3)29(4,5)25-16-17-10-9-13-19-20(26-17)14-15-21(27-19)28(23,24)18-11-7-6-8-12-18/h6-8,11-12,17,19-21H,9-10,13-16H2,1-5H3/t17-,19+,20-,21?/m1/s1
InChIKeyRKUNFLLUCGWUTG-IOTSQUBESA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
[(3S)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]oxy-triethylsilane
CID 141676408
5-[(E)-2-(benzenesulfonyl)ethenoxy]hexoxy-tert-butyl-dimethylsilane
CID 10548912
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
[(2R,3R)-1-[(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,4-dihydro-2H-pyran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11227178
[(2S,3R)-3-(benzenesulfonyl)-3-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11735083
[(1R)-1-[(2S,5R)-5-[(2S)-5-(benzenesulfonyl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 52920662
[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 102281305
[(2S,3R,4S,5S,6S)-2-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 132575049
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex(a)-Bes
CID 134878493
TBDMS(-3)[Et(-4)][TBDMS(-6)]2-deoxy-D-araHex(b)-Bes
CID 134882863

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane (CID 10433392) is [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@H]1CCC[C@@H]2OC(S(=O)(=O)c3ccccc3)CC[C@H]2O1.
What is the InChIKey of [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is RKUNFLLUCGWUTG-IOTSQUBESA-N. The full InChI is InChI=1S/C22H36O5SSi/c1-22(2,3)29(4,5)25-16-17-10-9-13-19-20(26-17)14-15-21(27-19)28(23,24)18-11-7-6-8-12-18/h6-8,11-12,17,19-21H,9-10,13-16H2,1-5H3/t17-,19+,20-,21?/m1/s1.
What are the key properties of [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane?
[(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 440.68 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,9aS)-2-(benzenesulfonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10433392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).