[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane

C32H52O3SSi — CID 10973609

IUPAC[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H52O3SSi/c1-24-17-18-29-31(6,7)20-14-21-32(29,8)27(24)23-28(35-37(9,10)30(3,4)5)25(2)19-22-36(33,34)26-15-12-11-13-16-26/h11-13,15-17,19,22,25,27-29H,14,18,20-21,23H2,1-10H3/b22-19+/t25-,27+,28-,29+,32-/m1/s1
InChIKeyXHNREQKUXQUPIG-ILLMGMGUSA-N
MW544.92 g/mol
LogP9.19
Rot. Bonds8

About [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane

[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10973609) has the molecular formula C32H52O3SSi and a molecular weight of 544.92 g/mol. Its IUPAC name is [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10973609
Molecular FormulaC32H52O3SSi
Molecular Weight544.92 g/mol
Exact Mass544.34
IUPAC Name[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H52O3SSi/c1-24-17-18-29-31(6,7)20-14-21-32(29,8)27(24)23-28(35-37(9,10)30(3,4)5)25(2)19-22-36(33,34)26-15-12-11-13-16-26/h11-13,15-17,19,22,25,27-29H,14,18,20-21,23H2,1-10H3/b22-19+/t25-,27+,28-,29+,32-/m1/s1
InChIKeyXHNREQKUXQUPIG-ILLMGMGUSA-N
XLogP9.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.92
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
CID 100913853
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl] acetate
CID 11728523
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate
CID 10947933
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
[(E)-4-(benzenesulfonyl)-1-phenylbut-3-enoxy]-tert-butyl-dimethylsilane
CID 15534325
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
CID 139588628
[(Z,2R,3R)-1-[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate
CID 11757748
[(2S,3S)-1-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate
CID 163067008
(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
CID 134785769
[(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate
CID 23426071
[(E)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]oxy-tert-butyl-diphenylsilane
CID 15935893

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 10973609) is [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is XHNREQKUXQUPIG-ILLMGMGUSA-N. The full InChI is InChI=1S/C32H52O3SSi/c1-24-17-18-29-31(6,7)20-14-21-32(29,8)27(24)23-28(35-37(9,10)30(3,4)5)25(2)19-22-36(33,34)26-15-12-11-13-16-26/h11-13,15-17,19,22,25,27-29H,14,18,20-21,23H2,1-10H3/b22-19+/t25-,27+,28-,29+,32-/m1/s1.
What are the key properties of [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane?
[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 544.92 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10973609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).