[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane

C33H52O5SSi — CID 11966399

IUPAC[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@@H](C1=C(C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H52O5SSi/c1-13-17-24(39(34,35)23-18-15-14-16-19-23)26-22(2)27-28(37-32(8,9)36-27)29-31(6,7)21-20-25(33(26,29)10)38-40(11,12)30(3,4)5/h13-16,18-19,24-25,27-29H,1,17,20-21H2,2-12H3/t24-,25+,27-,28-,29-,33+/m0/s1
InChIKeyFPTQVSSTVBJFGT-MMFITKNOSA-N
MW588.93 g/mol
LogP8.09
Rot. Bonds7

About [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane

[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11966399) has the molecular formula C33H52O5SSi and a molecular weight of 588.93 g/mol. Its IUPAC name is [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11966399
Molecular FormulaC33H52O5SSi
Molecular Weight588.93 g/mol
Exact Mass588.33
IUPAC Name[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC[C@@H](C1=C(C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H52O5SSi/c1-13-17-24(39(34,35)23-18-15-14-16-19-23)26-22(2)27-28(37-32(8,9)36-27)29-31(6,7)21-20-25(33(26,29)10)38-40(11,12)30(3,4)5/h13-16,18-19,24-25,27-29H,1,17,20-21H2,2-12H3/t24-,25+,27-,28-,29-,33+/m0/s1
InChIKeyFPTQVSSTVBJFGT-MMFITKNOSA-N
XLogP8.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(1S,2R,4aR,5R)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 100916860
(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 10839384
[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 56958713
(3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25227816
(1S,2S,6R,11S,15S)-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadec-7-en-9-one
CID 10425275
(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 70475423
[4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58380960
(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol
CID 10898068
(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol
CID 11419511
5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal
CID 134922709
[(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate
CID 11734828
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one
CID 142700779

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane (CID 11966399) is [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane is C=CC[C@@H](C1=C(C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FPTQVSSTVBJFGT-MMFITKNOSA-N. The full InChI is InChI=1S/C33H52O5SSi/c1-13-17-24(39(34,35)23-18-15-14-16-19-23)26-22(2)27-28(37-32(8,9)36-27)29-31(6,7)21-20-25(33(26,29)10)38-40(11,12)30(3,4)5/h13-16,18-19,24-25,27-29H,1,17,20-21H2,2-12H3/t24-,25+,27-,28-,29-,33+/m0/s1.
What are the key properties of [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane?
[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 588.93 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11966399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).