dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium

C18H26NO9+ — CID 162770862

IUPACdimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CC(=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H26NO9/c1-7-8-19(5,6)9-15(23)28-18-17(27-13(4)22)16(26-12(3)21)14(10-24-18)25-11(2)20/h1,14,16-18H,8-10H2,2-6H3/q+1/t14-,16+,17-,18+/m1/s1
InChIKeyWAENLCZCQBOFJA-SPUZQDLCSA-N
MW400.40 g/mol
LogP-0.61
Rot. Bonds7

About dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium

dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium (PubChem CID 162770862) has the molecular formula C18H26NO9+ and a molecular weight of 400.40 g/mol. Its IUPAC name is dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium.

Molecular Properties

Compound Namedimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium
PubChem CID162770862
Molecular FormulaC18H26NO9+
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Namedimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CC(=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H26NO9/c1-7-8-19(5,6)9-15(23)28-18-17(27-13(4)22)16(26-12(3)21)14(10-24-18)25-11(2)20/h1,14,16-18H,8-10H2,2-6H3/q+1/t14-,16+,17-,18+/m1/s1
InChIKeyWAENLCZCQBOFJA-SPUZQDLCSA-N
XLogP-0.61
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium with MolForge

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Related Compounds

dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
CID 146629498
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
acetic acid;dimethyl-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium
CID 163530311
chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;dimethyl-[2-oxo-2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium;dimethyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;dimethyl-prop-2-ynyl-[2-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 163816978
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
(4-acetyloxy-5-ethynyloxolan-3-yl) acetate
CID 153379360
methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium
CID 147600313
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium
CID 146668938
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium?
The IUPAC name of dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium (CID 162770862) is dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium.
What is the SMILES notation for dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium?
The canonical SMILES for dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium is C#CC[N+](C)(C)CC(=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium?
The InChIKey is WAENLCZCQBOFJA-SPUZQDLCSA-N. The full InChI is InChI=1S/C18H26NO9/c1-7-8-19(5,6)9-15(23)28-18-17(27-13(4)22)16(26-12(3)21)14(10-24-18)25-11(2)20/h1,14,16-18H,8-10H2,2-6H3/q+1/t14-,16+,17-,18+/m1/s1.
What are the key properties of dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium?
dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium has a molecular weight of 400.40 g/mol, XLogP of -0.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium is sourced from PubChem (CID 162770862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).