(4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one

C21H36O2Si — CID 25191169

IUPAC(4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1(C)CCC(=O)C(C)=C1CC(=C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-10-12-21(7)13-11-19(22)17(3)18(21)14-16(2)15-23-24(8,9)20(4,5)6/h10H,1-2,11-15H2,3-9H3/t21-/m0/s1
InChIKeyJVBBNAHXPWBQEP-NRFANRHFSA-N
MW348.60 g/mol
LogP6.22
Rot. Bonds7

About (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one

(4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one (PubChem CID 25191169) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one
PubChem CID25191169
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1(C)CCC(=O)C(C)=C1CC(=C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-10-12-21(7)13-11-19(22)17(3)18(21)14-16(2)15-23-24(8,9)20(4,5)6/h10H,1-2,11-15H2,3-9H3/t21-/m0/s1
InChIKeyJVBBNAHXPWBQEP-NRFANRHFSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.22
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 (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one (CID 25191169) is (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one is C=CC[C@@]1(C)CCC(=O)C(C)=C1CC(=C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is JVBBNAHXPWBQEP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-10-12-21(7)13-11-19(22)17(3)18(21)14-16(2)15-23-24(8,9)20(4,5)6/h10H,1-2,11-15H2,3-9H3/t21-/m0/s1.
What are the key properties of (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one?
(4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 348.60 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-2,4-dimethyl-4-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 25191169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).