[(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane

C28H56O2Si2 — CID 68935717

IUPAC[(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane
SMILESC[C@H](/C=C/[C@@H](C)C(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C
InChIInChI=1S/C28H56O2Si2/c1-21(16-17-22(2)27(6,7)30-31(9,10)11)23-18-19-24-25(15-14-20-28(23,24)8)29-32(12,13)26(3,4)5/h16-17,21-25H,14-15,18-20H2,1-13H3/b17-16+/t21-,22-,23-,24+,25+,28+/m1/s1
InChIKeyOXERWIKWMIRUCE-DWYTZSSMSA-N
MW480.93 g/mol
LogP9.05
Rot. Bonds8

About [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane

[(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane (PubChem CID 68935717) has the molecular formula C28H56O2Si2 and a molecular weight of 480.93 g/mol. Its IUPAC name is [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane
PubChem CID68935717
Molecular FormulaC28H56O2Si2
Molecular Weight480.93 g/mol
Exact Mass480.38
IUPAC Name[(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane
SMILESC[C@H](/C=C/[C@@H](C)C(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C
InChIInChI=1S/C28H56O2Si2/c1-21(16-17-22(2)27(6,7)30-31(9,10)11)23-18-19-24-25(15-14-20-28(23,24)8)29-32(12,13)26(3,4)5/h16-17,21-25H,14-15,18-20H2,1-13H3/b17-16+/t21-,22-,23-,24+,25+,28+/m1/s1
InChIKeyOXERWIKWMIRUCE-DWYTZSSMSA-N
XLogP9.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane?
The IUPAC name of [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane (CID 68935717) is [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane?
The canonical SMILES for [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane is C[C@H](/C=C/[C@@H](C)C(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C.
What is the InChIKey of [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane?
The InChIKey is OXERWIKWMIRUCE-DWYTZSSMSA-N. The full InChI is InChI=1S/C28H56O2Si2/c1-21(16-17-22(2)27(6,7)30-31(9,10)11)23-18-19-24-25(15-14-20-28(23,24)8)29-32(12,13)26(3,4)5/h16-17,21-25H,14-15,18-20H2,1-13H3/b17-16+/t21-,22-,23-,24+,25+,28+/m1/s1.
What are the key properties of [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane?
[(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane has a molecular weight of 480.93 g/mol, XLogP of 9.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,6R)-6-[(1R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 68935717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).