(4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one

C18H30OSi2 — CID 10914157

IUPAC(4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one
SMILESC=CC[C@H]1C=C([Si](C)(C)C)C(=O)C[C@@H]1CC#C[Si](C)(C)C
InChIInChI=1S/C18H30OSi2/c1-8-10-15-14-18(21(5,6)7)17(19)13-16(15)11-9-12-20(2,3)4/h8,14-16H,1,10-11,13H2,2-7H3/t15-,16-/m0/s1
InChIKeyAISUGUURJRWHRZ-HOTGVXAUSA-N
MW318.61 g/mol
LogP4.84
Rot. Bonds4

About (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one

(4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one (PubChem CID 10914157) has the molecular formula C18H30OSi2 and a molecular weight of 318.61 g/mol. Its IUPAC name is (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one
PubChem CID10914157
Molecular FormulaC18H30OSi2
Molecular Weight318.61 g/mol
Exact Mass318.18
IUPAC Name(4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one
SMILESC=CC[C@H]1C=C([Si](C)(C)C)C(=O)C[C@@H]1CC#C[Si](C)(C)C
InChIInChI=1S/C18H30OSi2/c1-8-10-15-14-18(21(5,6)7)17(19)13-16(15)11-9-12-20(2,3)4/h8,14-16H,1,10-11,13H2,2-7H3/t15-,16-/m0/s1
InChIKeyAISUGUURJRWHRZ-HOTGVXAUSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.61
LogP ≤ 54.84
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 (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one (CID 10914157) is (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one is C=CC[C@H]1C=C([Si](C)(C)C)C(=O)C[C@@H]1CC#C[Si](C)(C)C.
What is the InChIKey of (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one?
The InChIKey is AISUGUURJRWHRZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H30OSi2/c1-8-10-15-14-18(21(5,6)7)17(19)13-16(15)11-9-12-20(2,3)4/h8,14-16H,1,10-11,13H2,2-7H3/t15-,16-/m0/s1.
What are the key properties of (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one?
(4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one has a molecular weight of 318.61 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-prop-2-enyl-2-trimethylsilyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10914157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).