9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide

C15H27N3O6 — CID 100916232

IUPAC9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide
SMILESC[C@H]1O[C@@H](OCCCCCCCCC(=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H27N3O6/c1-10-12(20)13(21)14(22)15(24-10)23-9-7-5-3-2-4-6-8-11(19)17-18-16/h10,12-15,20-22H,2-9H2,1H3/t10-,12+,13+,14-,15-/m1/s1
InChIKeyODGJVFJLBMOZPR-BGNCJLHMSA-N
MW345.40 g/mol
LogP1.40
Rot. Bonds10

About 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide

9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide (PubChem CID 100916232) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide
PubChem CID100916232
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide
SMILESC[C@H]1O[C@@H](OCCCCCCCCC(=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H27N3O6/c1-10-12(20)13(21)14(22)15(24-10)23-9-7-5-3-2-4-6-8-11(19)17-18-16/h10,12-15,20-22H,2-9H2,1H3/t10-,12+,13+,14-,15-/m1/s1
InChIKeyODGJVFJLBMOZPR-BGNCJLHMSA-N
XLogP1.40
TPSA144.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
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

9-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl azide;9-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoyl azide;3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl azide
CID 160789710
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 59891658
(3R,4S,5R,6R)-2-(2-azidoethoxy)-6-methyloxane-3,4,5-triol
CID 102073343
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
CID 166045599
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719
N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide
CID 163613384
N-[(2R,3R,4R,5S,6R)-2-(5-azidopentoxy)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 101462463
N-[(2R,3R,4R,5S,6R)-2-(12-azidododecoxy)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 102347792
methyl 6-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyhexanoate
CID 100922016
9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 144528411

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide?
The IUPAC name of 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide (CID 100916232) is 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide.
What is the SMILES notation for 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide?
The canonical SMILES for 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide is C[C@H]1O[C@@H](OCCCCCCCCC(=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide?
The InChIKey is ODGJVFJLBMOZPR-BGNCJLHMSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-10-12(20)13(21)14(22)15(24-10)23-9-7-5-3-2-4-6-8-11(19)17-18-16/h10,12-15,20-22H,2-9H2,1H3/t10-,12+,13+,14-,15-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide?
9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide has a molecular weight of 345.40 g/mol, XLogP of 1.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoyl azide is sourced from PubChem (CID 100916232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).