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

C21H41NO4Si — CID 142737766

IUPAC8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine
SMILESC=CC1CCC2O[Si](OCCC)(OCCC)CCCN(CCCOC)C2C1
InChIInChI=1S/C21H41NO4Si/c1-5-14-24-27(25-15-6-2)17-9-13-22(12-8-16-23-4)20-18-19(7-3)10-11-21(20)26-27/h7,19-21H,3,5-6,8-18H2,1-2,4H3
InChIKeyDCLAUNPDZTYXAM-UHFFFAOYSA-N
MW399.65 g/mol
LogP4.26
Rot. Bonds11

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

8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine (PubChem CID 142737766) has the molecular formula C21H41NO4Si and a molecular weight of 399.65 g/mol. Its IUPAC name is 8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine.

Molecular Properties

Compound Name8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine
PubChem CID142737766
Molecular FormulaC21H41NO4Si
Molecular Weight399.65 g/mol
Exact Mass399.28
IUPAC Name8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine
SMILESC=CC1CCC2O[Si](OCCC)(OCCC)CCCN(CCCOC)C2C1
InChIInChI=1S/C21H41NO4Si/c1-5-14-24-27(25-15-6-2)17-9-13-22(12-8-16-23-4)20-18-19(7-3)10-11-21(20)26-27/h7,19-21H,3,5-6,8-18H2,1-2,4H3
InChIKeyDCLAUNPDZTYXAM-UHFFFAOYSA-N
XLogP4.26
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.65
LogP ≤ 54.26
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 8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine?
The IUPAC name of 8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine (CID 142737766) is 8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine.
What is the SMILES notation for 8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine?
The canonical SMILES for 8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine is C=CC1CCC2O[Si](OCCC)(OCCC)CCCN(CCCOC)C2C1.
What is the InChIKey of 8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine?
The InChIKey is DCLAUNPDZTYXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4Si/c1-5-14-24-27(25-15-6-2)17-9-13-22(12-8-16-23-4)20-18-19(7-3)10-11-21(20)26-27/h7,19-21H,3,5-6,8-18H2,1-2,4H3.
What are the key properties of 8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine?
8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine has a molecular weight of 399.65 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-6-(3-methoxypropyl)-2,2-dipropoxy-4,5,6a,7,8,9,10,10a-octahydro-3H-benzo[g][1,6,2]oxazasilocine is sourced from PubChem (CID 142737766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).