(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane

C14H25N3O4 — CID 71179724

IUPAC(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCCOC1[C@H](N=[N+]=[N-])C2OC[C@@H](O2)[C@H]1OCCCC
InChIInChI=1S/C14H25N3O4/c1-3-5-7-18-12-10-9-20-14(21-10)11(16-17-15)13(12)19-8-6-4-2/h10-14H,3-9H2,1-2H3/t10-,11+,12-,13?,14?/m1/s1
InChIKeyFGTXGMQCAYTMKO-LYGKVCMISA-N
MW299.37 g/mol
LogP2.79
Rot. Bonds9

About (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 71179724) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID71179724
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCCOC1[C@H](N=[N+]=[N-])C2OC[C@@H](O2)[C@H]1OCCCC
InChIInChI=1S/C14H25N3O4/c1-3-5-7-18-12-10-9-20-14(21-10)11(16-17-15)13(12)19-8-6-4-2/h10-14H,3-9H2,1-2H3/t10-,11+,12-,13?,14?/m1/s1
InChIKeyFGTXGMQCAYTMKO-LYGKVCMISA-N
XLogP2.79
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.79
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 (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane (CID 71179724) is (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane is CCCCOC1[C@H](N=[N+]=[N-])C2OC[C@@H](O2)[C@H]1OCCCC.
What is the InChIKey of (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is FGTXGMQCAYTMKO-LYGKVCMISA-N. The full InChI is InChI=1S/C14H25N3O4/c1-3-5-7-18-12-10-9-20-14(21-10)11(16-17-15)13(12)19-8-6-4-2/h10-14H,3-9H2,1-2H3/t10-,11+,12-,13?,14?/m1/s1.
What are the key properties of (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 299.37 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 71179724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).