[(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane

C27H52O3Si2 — CID 56999860

IUPAC[(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane
SMILESC=C(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C)CC[C@H]1O[Si](C)(C)C
InChIInChI=1S/C27H52O3Si2/c1-22(2)14-15-24(4)23(3)13-12-19-27(5)26(30-32(9,10)11)17-16-25(21-28-27)18-20-29-31(6,7)8/h14,18,23,26H,4,12-13,15-17,19-21H2,1-3,5-11H3/t23?,26-,27+/m1/s1
InChIKeyDHHSIFPFYTWIDU-VNCAGCHFSA-N
MW480.88 g/mol
LogP8.27
Rot. Bonds12

About [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane

[(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane (PubChem CID 56999860) has the molecular formula C27H52O3Si2 and a molecular weight of 480.88 g/mol. Its IUPAC name is [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane
PubChem CID56999860
Molecular FormulaC27H52O3Si2
Molecular Weight480.88 g/mol
Exact Mass480.35
IUPAC Name[(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane
SMILESC=C(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C)CC[C@H]1O[Si](C)(C)C
InChIInChI=1S/C27H52O3Si2/c1-22(2)14-15-24(4)23(3)13-12-19-27(5)26(30-32(9,10)11)17-16-25(21-28-27)18-20-29-31(6,7)8/h14,18,23,26H,4,12-13,15-17,19-21H2,1-3,5-11H3/t23?,26-,27+/m1/s1
InChIKeyDHHSIFPFYTWIDU-VNCAGCHFSA-N
XLogP8.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 58.27
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane?
The IUPAC name of [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane (CID 56999860) is [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane?
The canonical SMILES for [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane is C=C(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CCO[Si](C)(C)C)CC[C@H]1O[Si](C)(C)C.
What is the InChIKey of [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane?
The InChIKey is DHHSIFPFYTWIDU-VNCAGCHFSA-N. The full InChI is InChI=1S/C27H52O3Si2/c1-22(2)14-15-24(4)23(3)13-12-19-27(5)26(30-32(9,10)11)17-16-25(21-28-27)18-20-29-31(6,7)8/h14,18,23,26H,4,12-13,15-17,19-21H2,1-3,5-11H3/t23?,26-,27+/m1/s1.
What are the key properties of [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane?
[(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane has a molecular weight of 480.88 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(4,8-dimethyl-5-methylidenenon-7-enyl)-2-methyl-6-(2-trimethylsilyloxyethylidene)oxepan-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 56999860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).