8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide

C22H25N3O7 — CID 11762033

IUPAC8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide
SMILES[N-]=[N+]=NC(=O)C1=C(c2cc3c(cc2COC2CCCCO2)OCO3)CCC2(C1)OCCO2
InChIInChI=1S/C22H25N3O7/c23-25-24-21(26)17-11-22(31-7-8-32-22)5-4-15(17)16-10-19-18(29-13-30-19)9-14(16)12-28-20-3-1-2-6-27-20/h9-10,20H,1-8,11-13H2
InChIKeyGQQPXDCYMBDNCK-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.98
Rot. Bonds5

About 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide

8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide (PubChem CID 11762033) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide.

Molecular Properties

Compound Name8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide
PubChem CID11762033
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide
SMILES[N-]=[N+]=NC(=O)C1=C(c2cc3c(cc2COC2CCCCO2)OCO3)CCC2(C1)OCCO2
InChIInChI=1S/C22H25N3O7/c23-25-24-21(26)17-11-22(31-7-8-32-22)5-4-15(17)16-10-19-18(29-13-30-19)9-14(16)12-28-20-3-1-2-6-27-20/h9-10,20H,1-8,11-13H2
InChIKeyGQQPXDCYMBDNCK-UHFFFAOYSA-N
XLogP3.98
TPSA121.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate
CID 11221249
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
5-methyl-3-(oxan-2-yloxymethyl)pyridine-2-carbaldehyde
CID 154937589
N-(1,3-benzodioxol-5-yl)-2-(oxan-2-yl)acetamide
CID 110426347
2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
2-[(1-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]oxane
CID 59218386
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid
CID 15338659

Frequently Asked Questions

What is the IUPAC name of 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide?
The IUPAC name of 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide (CID 11762033) is 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide.
What is the SMILES notation for 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide?
The canonical SMILES for 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide is [N-]=[N+]=NC(=O)C1=C(c2cc3c(cc2COC2CCCCO2)OCO3)CCC2(C1)OCCO2.
What is the InChIKey of 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide?
The InChIKey is GQQPXDCYMBDNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7/c23-25-24-21(26)17-11-22(31-7-8-32-22)5-4-15(17)16-10-19-18(29-13-30-19)9-14(16)12-28-20-3-1-2-6-27-20/h9-10,20H,1-8,11-13H2.
What are the key properties of 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide?
8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide has a molecular weight of 443.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(oxan-2-yloxymethyl)-1,3-benzodioxol-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene-7-carbonyl azide is sourced from PubChem (CID 11762033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).