dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium

C23H34NO11+ — CID 146629276

IUPACdimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCCC(=O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H34NO11/c1-8-11-24(6,7)12-9-10-19(29)35-23-22(33-17(5)28)21(32-16(4)27)20(31-15(3)26)18(34-23)13-30-14(2)25/h1,18,20-23H,9-13H2,2-7H3/q+1/t18-,20-,21+,22-,23?/m1/s1
InChIKeyRSXCYZOYYFFXGE-HZKCKKNMSA-N
MW500.52 g/mol
LogP0.10
Rot. Bonds11

About dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium

dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium (PubChem CID 146629276) has the molecular formula C23H34NO11+ and a molecular weight of 500.52 g/mol. Its IUPAC name is dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium.

Molecular Properties

Compound Namedimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium
PubChem CID146629276
Molecular FormulaC23H34NO11+
Molecular Weight500.52 g/mol
Exact Mass500.21
IUPAC Namedimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCCC(=O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H34NO11/c1-8-11-24(6,7)12-9-10-19(29)35-23-22(33-17(5)28)21(32-16(4)27)20(31-15(3)26)18(34-23)13-30-14(2)25/h1,18,20-23H,9-13H2,2-7H3/q+1/t18-,20-,21+,22-,23?/m1/s1
InChIKeyRSXCYZOYYFFXGE-HZKCKKNMSA-N
XLogP0.10
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

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
dimethyl-prop-2-ynyl-[2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 146629266
dimethyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]azanium
CID 146629433
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl-dimethyl-prop-2-ynylazanium
CID 146629501
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323

Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium?
The IUPAC name of dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium (CID 146629276) is dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium.
What is the SMILES notation for dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium?
The canonical SMILES for dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium is C#CC[N+](C)(C)CCCC(=O)OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium?
The InChIKey is RSXCYZOYYFFXGE-HZKCKKNMSA-N. The full InChI is InChI=1S/C23H34NO11/c1-8-11-24(6,7)12-9-10-19(29)35-23-22(33-17(5)28)21(32-16(4)27)20(31-15(3)26)18(34-23)13-30-14(2)25/h1,18,20-23H,9-13H2,2-7H3/q+1/t18-,20-,21+,22-,23?/m1/s1.
What are the key properties of dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium?
dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium has a molecular weight of 500.52 g/mol, XLogP of 0.10, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium is sourced from PubChem (CID 146629276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).