(3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol

C17H31N3O5 — CID 118944847

IUPAC(3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
SMILESCCC1O[C@H](OC)[C@@H](N=[N+]=[N-])C(C)[C@@H]1O[C@H]1OC(C)[C@@H](O)C(C)[C@@H]1C
InChIInChI=1S/C17H31N3O5/c1-7-12-15(10(4)13(19-20-18)17(22-6)24-12)25-16-9(3)8(2)14(21)11(5)23-16/h8-17,21H,7H2,1-6H3/t8?,9-,10?,11?,12?,13-,14-,15-,16+,17-/m0/s1
InChIKeyNZDVRWFWGIQKNA-KOXBTQOVSA-N
MW357.45 g/mol
LogP2.85
Rot. Bonds5

About (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol

(3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol (PubChem CID 118944847) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol.

Molecular Properties

Compound Name(3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
PubChem CID118944847
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name(3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
SMILESCCC1O[C@H](OC)[C@@H](N=[N+]=[N-])C(C)[C@@H]1O[C@H]1OC(C)[C@@H](O)C(C)[C@@H]1C
InChIInChI=1S/C17H31N3O5/c1-7-12-15(10(4)13(19-20-18)17(22-6)24-12)25-16-9(3)8(2)14(21)11(5)23-16/h8-17,21H,7H2,1-6H3/t8?,9-,10?,11?,12?,13-,14-,15-,16+,17-/m0/s1
InChIKeyNZDVRWFWGIQKNA-KOXBTQOVSA-N
XLogP2.85
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

Analyze (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol with MolForge

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Related Compounds

(3S,4R,6S)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 158492021
(3S,4S,6S)-6-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 91414509
(2R,3S,5S)-3-azido-2-[(3S,5S,6S)-5-azido-2-(azidomethyl)-6-methoxy-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;chloroethane
CID 123600464
(2R,3R,4R,5S,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-ol
CID 101338794
(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044769
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452
[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
CID 58242428
(3R,4R)-3-[(2S,4S,5R)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-2,4,5,6-tetramethyloxane
CID 59979643
actinium;(3R,4R,6S)-5-azido-3-[(2S,4R,5R)-5-[(2S,4S,5R)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-3,4,6-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxan-4-ol
CID 59036297
[(3R,4S,6S)-6-[(3R,4R,6S)-6-[(2R,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6R)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-methoxy-2,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate
CID 58302095
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
actinium;(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(2R,3S,6S)-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044812

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol?
The IUPAC name of (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol (CID 118944847) is (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol.
What is the SMILES notation for (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol?
The canonical SMILES for (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol is CCC1O[C@H](OC)[C@@H](N=[N+]=[N-])C(C)[C@@H]1O[C@H]1OC(C)[C@@H](O)C(C)[C@@H]1C.
What is the InChIKey of (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol?
The InChIKey is NZDVRWFWGIQKNA-KOXBTQOVSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-7-12-15(10(4)13(19-20-18)17(22-6)24-12)25-16-9(3)8(2)14(21)11(5)23-16/h8-17,21H,7H2,1-6H3/t8?,9-,10?,11?,12?,13-,14-,15-,16+,17-/m0/s1.
What are the key properties of (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol?
(3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol has a molecular weight of 357.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-6-[(3S,5S,6S)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol is sourced from PubChem (CID 118944847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).