[(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane

C25H44O2Si — CID 102096408

IUPAC[(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane
SMILESC=CCC[C@](C)(O[Si](C)(C)C)[C@H]1O[C@@H](CC(=C)C)[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]21
InChIInChI=1S/C25H44O2Si/c1-11-12-15-25(7,27-28(8,9)10)24-23-20(18(4)5)14-13-19(6)22(23)21(26-24)16-17(2)3/h11,13,18,20-24H,1-2,12,14-16H2,3-10H3/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKeyHYFWDGUMQXHFFN-OOPVGHQCSA-N
MW404.71 g/mol
LogP7.15
Rot. Bonds9

About [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane

[(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane (PubChem CID 102096408) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane
PubChem CID102096408
Molecular FormulaC25H44O2Si
Molecular Weight404.71 g/mol
Exact Mass404.31
IUPAC Name[(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane
SMILESC=CCC[C@](C)(O[Si](C)(C)C)[C@H]1O[C@@H](CC(=C)C)[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]21
InChIInChI=1S/C25H44O2Si/c1-11-12-15-25(7,27-28(8,9)10)24-23-20(18(4)5)14-13-19(6)22(23)21(26-24)16-17(2)3/h11,13,18,20-24H,1-2,12,14-16H2,3-10H3/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKeyHYFWDGUMQXHFFN-OOPVGHQCSA-N
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 57.15
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane?
The IUPAC name of [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane (CID 102096408) is [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane?
The canonical SMILES for [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane is C=CCC[C@](C)(O[Si](C)(C)C)[C@H]1O[C@@H](CC(=C)C)[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]21.
What is the InChIKey of [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane?
The InChIKey is HYFWDGUMQXHFFN-OOPVGHQCSA-N. The full InChI is InChI=1S/C25H44O2Si/c1-11-12-15-25(7,27-28(8,9)10)24-23-20(18(4)5)14-13-19(6)22(23)21(26-24)16-17(2)3/h11,13,18,20-24H,1-2,12,14-16H2,3-10H3/t20-,21-,22-,23-,24-,25-/m0/s1.
What are the key properties of [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane?
[(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane has a molecular weight of 404.71 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,3S,3aS,7S,7aS)-4-methyl-3-(2-methylprop-2-enyl)-7-propan-2-yl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]hex-5-en-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 102096408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).