[(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane

C18H30OSi — CID 59976728

IUPAC[(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
SMILESC#CC[C@H](C)C1=CCC2C(O[Si](C)(C)C)CCC[C@]12C
InChIInChI=1S/C18H30OSi/c1-7-9-14(2)15-11-12-16-17(19-20(4,5)6)10-8-13-18(15,16)3/h1,11,14,16-17H,8-10,12-13H2,2-6H3/t14-,16?,17?,18+/m0/s1
InChIKeyOAEIGYNVQRULEG-IWCVFHTOSA-N
MW290.52 g/mol
LogP5.00
Rot. Bonds4

About [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane

[(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane (PubChem CID 59976728) has the molecular formula C18H30OSi and a molecular weight of 290.52 g/mol. Its IUPAC name is [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
PubChem CID59976728
Molecular FormulaC18H30OSi
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Name[(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
SMILESC#CC[C@H](C)C1=CCC2C(O[Si](C)(C)C)CCC[C@]12C
InChIInChI=1S/C18H30OSi/c1-7-9-14(2)15-11-12-16-17(19-20(4,5)6)10-8-13-18(15,16)3/h1,11,14,16-17H,8-10,12-13H2,2-6H3/t14-,16?,17?,18+/m0/s1
InChIKeyOAEIGYNVQRULEG-IWCVFHTOSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?
The IUPAC name of [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane (CID 59976728) is [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane.
What is the SMILES notation for [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?
The canonical SMILES for [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane is C#CC[C@H](C)C1=CCC2C(O[Si](C)(C)C)CCC[C@]12C.
What is the InChIKey of [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?
The InChIKey is OAEIGYNVQRULEG-IWCVFHTOSA-N. The full InChI is InChI=1S/C18H30OSi/c1-7-9-14(2)15-11-12-16-17(19-20(4,5)6)10-8-13-18(15,16)3/h1,11,14,16-17H,8-10,12-13H2,2-6H3/t14-,16?,17?,18+/m0/s1.
What are the key properties of [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?
[(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane has a molecular weight of 290.52 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 59976728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).