[(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate

C13H23N3O5 — CID 141089290

IUPAC[(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@]1(N=[N+]=[N-])OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23N3O5/c1-2-3-4-5-6-7-11(18)20-9-13(15-16-14)12(19)10(17)8-21-13/h10,12,17,19H,2-9H2,1H3/t10-,12+,13-/m1/s1
InChIKeyCOXFQSNOVALNSL-KGYLQXTDSA-N
MW301.34 g/mol
LogP1.65
Rot. Bonds9

About [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate

[(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate (PubChem CID 141089290) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate
PubChem CID141089290
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name[(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@]1(N=[N+]=[N-])OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23N3O5/c1-2-3-4-5-6-7-11(18)20-9-13(15-16-14)12(19)10(17)8-21-13/h10,12,17,19H,2-9H2,1H3/t10-,12+,13-/m1/s1
InChIKeyCOXFQSNOVALNSL-KGYLQXTDSA-N
XLogP1.65
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 91164754
2-azidoethyl octadecanoate
CID 141274315
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
(3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate
CID 85158634
acetic acid;ethyl octanoate
CID 173135916
ethyl decanoate;methanol
CID 161391102
[(2R,3S,4S,5R)-5-(decanoyloxymethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl decanoate
CID 101270280
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate?
The IUPAC name of [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate (CID 141089290) is [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@@]1(N=[N+]=[N-])OC[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate?
The InChIKey is COXFQSNOVALNSL-KGYLQXTDSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-2-3-4-5-6-7-11(18)20-9-13(15-16-14)12(19)10(17)8-21-13/h10,12,17,19H,2-9H2,1H3/t10-,12+,13-/m1/s1.
What are the key properties of [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate?
[(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate has a molecular weight of 301.34 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl octanoate is sourced from PubChem (CID 141089290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).