3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate

C22H32O6Si — CID 166607021

IUPAC3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
SMILESCO[Si](CCCOC(=O)C1CC2CC1(C(=O)CCc1ccccc1)C2)(OC)OC
InChIInChI=1S/C22H32O6Si/c1-25-29(26-2,27-3)13-7-12-28-21(24)19-14-18-15-22(19,16-18)20(23)11-10-17-8-5-4-6-9-17/h4-6,8-9,18-19H,7,10-16H2,1-3H3
InChIKeyNVFXVDSKRIGODS-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.42
Rot. Bonds12

About 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate

3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 166607021) has the molecular formula C22H32O6Si and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Name3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
PubChem CID166607021
Molecular FormulaC22H32O6Si
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
SMILESCO[Si](CCCOC(=O)C1CC2CC1(C(=O)CCc1ccccc1)C2)(OC)OC
InChIInChI=1S/C22H32O6Si/c1-25-29(26-2,27-3)13-7-12-28-21(24)19-14-18-15-22(19,16-18)20(23)11-10-17-8-5-4-6-9-17/h4-6,8-9,18-19H,7,10-16H2,1-3H3
InChIKeyNVFXVDSKRIGODS-UHFFFAOYSA-N
XLogP3.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate (CID 166607021) is 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate is CO[Si](CCCOC(=O)C1CC2CC1(C(=O)CCc1ccccc1)C2)(OC)OC.
What is the InChIKey of 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is NVFXVDSKRIGODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6Si/c1-25-29(26-2,27-3)13-7-12-28-21(24)19-14-18-15-22(19,16-18)20(23)11-10-17-8-5-4-6-9-17/h4-6,8-9,18-19H,7,10-16H2,1-3H3.
What are the key properties of 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethoxysilylpropyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 166607021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).