2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine

C23H45NO4Si — CID 142737739

IUPAC2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine
SMILESC=CC1CCC2O[Si](OCCCC)(OCCCC)CCCN(CCOCC)C2C1
InChIInChI=1S/C23H45NO4Si/c1-5-9-16-26-29(27-17-10-6-2)19-11-14-24(15-18-25-8-4)22-20-21(7-3)12-13-23(22)28-29/h7,21-23H,3,5-6,8-20H2,1-2,4H3
InChIKeyOGDJNSSCSIKVOM-UHFFFAOYSA-N
MW427.70 g/mol
LogP5.04
Rot. Bonds13

About 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine

2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine (PubChem CID 142737739) has the molecular formula C23H45NO4Si and a molecular weight of 427.70 g/mol. Its IUPAC name is 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine.

Molecular Properties

Compound Name2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine
PubChem CID142737739
Molecular FormulaC23H45NO4Si
Molecular Weight427.70 g/mol
Exact Mass427.31
IUPAC Name2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine
SMILESC=CC1CCC2O[Si](OCCCC)(OCCCC)CCCN(CCOCC)C2C1
InChIInChI=1S/C23H45NO4Si/c1-5-9-16-26-29(27-17-10-6-2)19-11-14-24(15-18-25-8-4)22-20-21(7-3)12-13-23(22)28-29/h7,21-23H,3,5-6,8-20H2,1-2,4H3
InChIKeyOGDJNSSCSIKVOM-UHFFFAOYSA-N
XLogP5.04
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.70
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine?
The IUPAC name of 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine (CID 142737739) is 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine.
What is the SMILES notation for 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine?
The canonical SMILES for 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine is C=CC1CCC2O[Si](OCCCC)(OCCCC)CCCN(CCOCC)C2C1.
What is the InChIKey of 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine?
The InChIKey is OGDJNSSCSIKVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4Si/c1-5-9-16-26-29(27-17-10-6-2)19-11-14-24(15-18-25-8-4)22-20-21(7-3)12-13-23(22)28-29/h7,21-23H,3,5-6,8-20H2,1-2,4H3.
What are the key properties of 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine?
2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine has a molecular weight of 427.70 g/mol, XLogP of 5.04, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutoxy-8-ethenyl-6-(2-ethoxyethyl)-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine is sourced from PubChem (CID 142737739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).