tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate

C25H46O3SSi — CID 134981893

IUPACtert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H](/C=C(C)/C=C/S(=O)OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C25H46O3SSi/c1-9-30(10-2,11-3)27-23-13-12-17-25(8)21(14-15-22(23)25)19-20(4)16-18-29(26)28-24(5,6)7/h16,18-19,21-23H,9-15,17H2,1-8H3/b18-16+,20-19+/t21-,22+,23+,25-,29?/m1/s1
InChIKeyYBITWAXZWDXVOJ-FNAWQEBHSA-N
MW454.79 g/mol
LogP7.53
Rot. Bonds9

About tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate

tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate (PubChem CID 134981893) has the molecular formula C25H46O3SSi and a molecular weight of 454.79 g/mol. Its IUPAC name is tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate.

Molecular Properties

Compound Nametert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate
PubChem CID134981893
Molecular FormulaC25H46O3SSi
Molecular Weight454.79 g/mol
Exact Mass454.29
IUPAC Nametert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H](/C=C(C)/C=C/S(=O)OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C25H46O3SSi/c1-9-30(10-2,11-3)27-23-13-12-17-25(8)21(14-15-22(23)25)19-20(4)16-18-29(26)28-24(5,6)7/h16,18-19,21-23H,9-15,17H2,1-8H3/b18-16+,20-19+/t21-,22+,23+,25-,29?/m1/s1
InChIKeyYBITWAXZWDXVOJ-FNAWQEBHSA-N
XLogP7.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate with MolForge

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Related Compounds

[(Z)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 58906170
[(Z)-6-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 58992537
[6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 70367859
[6-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 70878081
[(1S,3aS,4R,7aS)-7a-methyl-1-[(2E,4E,7E)-nona-2,4,7-trien-5-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 87495316
[(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 89386582
[(1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 173495366
[6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 173496417
[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10575721

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate?
The IUPAC name of tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate (CID 134981893) is tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate.
What is the SMILES notation for tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate?
The canonical SMILES for tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H](/C=C(C)/C=C/S(=O)OC(C)(C)C)CC[C@@H]12.
What is the InChIKey of tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate?
The InChIKey is YBITWAXZWDXVOJ-FNAWQEBHSA-N. The full InChI is InChI=1S/C25H46O3SSi/c1-9-30(10-2,11-3)27-23-13-12-17-25(8)21(14-15-22(23)25)19-20(4)16-18-29(26)28-24(5,6)7/h16,18-19,21-23H,9-15,17H2,1-8H3/b18-16+,20-19+/t21-,22+,23+,25-,29?/m1/s1.
What are the key properties of tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate?
tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate has a molecular weight of 454.79 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1E,3E)-4-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-methylbuta-1,3-diene-1-sulfinate is sourced from PubChem (CID 134981893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).