(3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane

C12H23N3O2 — CID 58400238

IUPAC(3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane
SMILESCC1COC(COCCCN=[N+]=[N-])[C@H](C)[C@@H]1C
InChIInChI=1S/C12H23N3O2/c1-9-7-17-12(11(3)10(9)2)8-16-6-4-5-14-15-13/h9-12H,4-8H2,1-3H3/t9?,10-,11-,12?/m1/s1
InChIKeyAPGPPBFCCIWWGJ-BFUDSRACSA-N
MW241.33 g/mol
LogP3.01
Rot. Bonds6

About (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane

(3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane (PubChem CID 58400238) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane
PubChem CID58400238
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane
SMILESCC1COC(COCCCN=[N+]=[N-])[C@H](C)[C@@H]1C
InChIInChI=1S/C12H23N3O2/c1-9-7-17-12(11(3)10(9)2)8-16-6-4-5-14-15-13/h9-12H,4-8H2,1-3H3/t9?,10-,11-,12?/m1/s1
InChIKeyAPGPPBFCCIWWGJ-BFUDSRACSA-N
XLogP3.01
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane?
The IUPAC name of (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane (CID 58400238) is (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane.
What is the SMILES notation for (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane?
The canonical SMILES for (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane is CC1COC(COCCCN=[N+]=[N-])[C@H](C)[C@@H]1C.
What is the InChIKey of (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane?
The InChIKey is APGPPBFCCIWWGJ-BFUDSRACSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-9-7-17-12(11(3)10(9)2)8-16-6-4-5-14-15-13/h9-12H,4-8H2,1-3H3/t9?,10-,11-,12?/m1/s1.
What are the key properties of (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane?
(3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane has a molecular weight of 241.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(3-azidopropoxymethyl)-3,4,5-trimethyloxane is sourced from PubChem (CID 58400238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).