7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one

C26H31NO3Si — CID 164667100

IUPAC7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one
SMILES[C-]#[N+]C1CC2C(=O)CC1(CO)C2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H31NO3Si/c1-25(2,3)31(19-11-7-5-8-12-19,20-13-9-6-10-14-20)30-17-22-21-15-24(27-4)26(22,18-28)16-23(21)29/h5-14,21-22,24,28H,15-18H2,1-3H3
InChIKeyNNYKKQHDGVNUNB-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.44
Rot. Bonds6

About 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one

7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one (PubChem CID 164667100) has the molecular formula C26H31NO3Si and a molecular weight of 433.62 g/mol. Its IUPAC name is 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one
PubChem CID164667100
Molecular FormulaC26H31NO3Si
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Name7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one
SMILES[C-]#[N+]C1CC2C(=O)CC1(CO)C2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H31NO3Si/c1-25(2,3)31(19-11-7-5-8-12-19,20-13-9-6-10-14-20)30-17-22-21-15-24(27-4)26(22,18-28)16-23(21)29/h5-14,21-22,24,28H,15-18H2,1-3H3
InChIKeyNNYKKQHDGVNUNB-UHFFFAOYSA-N
XLogP3.44
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one (CID 164667100) is 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one is [C-]#[N+]C1CC2C(=O)CC1(CO)C2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one?
The InChIKey is NNYKKQHDGVNUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3Si/c1-25(2,3)31(19-11-7-5-8-12-19,20-13-9-6-10-14-20)30-17-22-21-15-24(27-4)26(22,18-28)16-23(21)29/h5-14,21-22,24,28H,15-18H2,1-3H3.
What are the key properties of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one?
7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one has a molecular weight of 433.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-5-isocyanobicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 164667100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).