6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran

C15H27N3O4 — CID 173483403

IUPAC6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran
SMILESCCCCOC1=CC(OCCCC)C(OC)OC1CN=[N+]=[N-]
InChIInChI=1S/C15H27N3O4/c1-4-6-8-20-12-10-13(21-9-7-5-2)15(19-3)22-14(12)11-17-18-16/h10,13-15H,4-9,11H2,1-3H3
InChIKeyDHKVXAQNCJMJCG-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.55
Rot. Bonds11

About 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran

6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran (PubChem CID 173483403) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran
PubChem CID173483403
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran
SMILESCCCCOC1=CC(OCCCC)C(OC)OC1CN=[N+]=[N-]
InChIInChI=1S/C15H27N3O4/c1-4-6-8-20-12-10-13(21-9-7-5-2)15(19-3)22-14(12)11-17-18-16/h10,13-15H,4-9,11H2,1-3H3
InChIKeyDHKVXAQNCJMJCG-UHFFFAOYSA-N
XLogP3.55
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran?
The IUPAC name of 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran (CID 173483403) is 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran?
The canonical SMILES for 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran is CCCCOC1=CC(OCCCC)C(OC)OC1CN=[N+]=[N-].
What is the InChIKey of 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran?
The InChIKey is DHKVXAQNCJMJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-4-6-8-20-12-10-13(21-9-7-5-2)15(19-3)22-14(12)11-17-18-16/h10,13-15H,4-9,11H2,1-3H3.
What are the key properties of 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran?
6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran has a molecular weight of 313.40 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azidomethyl)-3,5-dibutoxy-2-methoxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 173483403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).