(3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol

C22H35N3O6 — CID 118374881

IUPAC(3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol
SMILESCCCCOCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OCCCC)C(O)[C@H]1O
InChIInChI=1S/C22H35N3O6/c1-3-5-13-28-15-18-19(26)20(27)21(29-14-6-4-2)22(31-18)30-17-9-7-16(8-10-17)11-12-24-25-23/h7-10,18-22,26-27H,3-6,11-15H2,1-2H3/t18?,19-,20?,21?,22+/m0/s1
InChIKeyDBRQWCQXKHXNKL-XJOAVUPVSA-N
MW437.54 g/mol
LogP3.37
Rot. Bonds14

About (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol

(3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol (PubChem CID 118374881) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol
PubChem CID118374881
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Name(3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol
SMILESCCCCOCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OCCCC)C(O)[C@H]1O
InChIInChI=1S/C22H35N3O6/c1-3-5-13-28-15-18-19(26)20(27)21(29-14-6-4-2)22(31-18)30-17-9-7-16(8-10-17)11-12-24-25-23/h7-10,18-22,26-27H,3-6,11-15H2,1-2H3/t18?,19-,20?,21?,22+/m0/s1
InChIKeyDBRQWCQXKHXNKL-XJOAVUPVSA-N
XLogP3.37
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 118374884
(2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid
CID 175903941
(2R,5S)-5-azido-4-butoxy-6-(butoxymethyl)oxane-2,3-diol
CID 173485082
(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 173486879
[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 165035384
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-(4-heptylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749341
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-octylphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749339
(4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 118332921
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)phenoxy]oxane-3,4,5-triol
CID 85276690
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol?
The IUPAC name of (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol (CID 118374881) is (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol?
The canonical SMILES for (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol is CCCCOCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OCCCC)C(O)[C@H]1O.
What is the InChIKey of (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol?
The InChIKey is DBRQWCQXKHXNKL-XJOAVUPVSA-N. The full InChI is InChI=1S/C22H35N3O6/c1-3-5-13-28-15-18-19(26)20(27)21(29-14-6-4-2)22(31-18)30-17-9-7-16(8-10-17)11-12-24-25-23/h7-10,18-22,26-27H,3-6,11-15H2,1-2H3/t18?,19-,20?,21?,22+/m0/s1.
What are the key properties of (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol?
(3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol has a molecular weight of 437.54 g/mol, XLogP of 3.37, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 118374881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).