1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane

C13H26NO4P — CID 4202330

IUPAC1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane
SMILESCC1COP2(CN3CCCCCC3)(OCC(C)O2)O1
InChIInChI=1S/C13H26NO4P/c1-12-9-15-19(17-12,16-10-13(2)18-19)11-14-7-5-3-4-6-8-14/h12-13H,3-11H2,1-2H3
InChIKeyRKUPIWWLDGFNBJ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.90
Rot. Bonds2

About 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane

1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane (PubChem CID 4202330) has the molecular formula C13H26NO4P and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane
PubChem CID4202330
Molecular FormulaC13H26NO4P
Molecular Weight291.33 g/mol
Exact Mass291.16
IUPAC Name1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane
SMILESCC1COP2(CN3CCCCCC3)(OCC(C)O2)O1
InChIInChI=1S/C13H26NO4P/c1-12-9-15-19(17-12,16-10-13(2)18-19)11-14-7-5-3-4-6-8-14/h12-13H,3-11H2,1-2H3
InChIKeyRKUPIWWLDGFNBJ-UHFFFAOYSA-N
XLogP2.90
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane?
The IUPAC name of 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane (CID 4202330) is 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane.
What is the SMILES notation for 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane?
The canonical SMILES for 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane is CC1COP2(CN3CCCCCC3)(OCC(C)O2)O1.
What is the InChIKey of 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane?
The InChIKey is RKUPIWWLDGFNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO4P/c1-12-9-15-19(17-12,16-10-13(2)18-19)11-14-7-5-3-4-6-8-14/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane?
1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane has a molecular weight of 291.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,8-dimethyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonan-5-yl)methyl]azepane is sourced from PubChem (CID 4202330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).