(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride

C14H28ClNO9 — CID 87749319

IUPAC(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride
SMILESCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.Cl.O=C[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO4.C5H10O5.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;6-1-3(8)5(10)4(9)2-7;/h8H,5-6H2,1-4H3;1,3-5,7-10H,2H2;1H/t8-;3-,4+,5-;/m10./s1
InChIKeyINZYDVAKQOOEDB-HSZBZORBSA-N
MW389.83 g/mol
LogP-3.55
Rot. Bonds9

About (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride

(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride (PubChem CID 87749319) has the molecular formula C14H28ClNO9 and a molecular weight of 389.83 g/mol. Its IUPAC name is (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride.

Molecular Properties

Compound Name(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride
PubChem CID87749319
Molecular FormulaC14H28ClNO9
Molecular Weight389.83 g/mol
Exact Mass389.15
IUPAC Name(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride
SMILESCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.Cl.O=C[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO4.C5H10O5.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;6-1-3(8)5(10)4(9)2-7;/h8H,5-6H2,1-4H3;1,3-5,7-10H,2H2;1H/t8-;3-,4+,5-;/m10./s1
InChIKeyINZYDVAKQOOEDB-HSZBZORBSA-N
XLogP-3.55
TPSA164.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 5-3.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
CID 175019232
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903
calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
CID 163677302
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride?
The IUPAC name of (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride (CID 87749319) is (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride.
What is the SMILES notation for (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride?
The canonical SMILES for (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride is CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.Cl.O=C[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride?
The InChIKey is INZYDVAKQOOEDB-HSZBZORBSA-N. The full InChI is InChI=1S/C9H17NO4.C5H10O5.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;6-1-3(8)5(10)4(9)2-7;/h8H,5-6H2,1-4H3;1,3-5,7-10H,2H2;1H/t8-;3-,4+,5-;/m10./s1.
What are the key properties of (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride?
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride has a molecular weight of 389.83 g/mol, XLogP of -3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal;hydrochloride is sourced from PubChem (CID 87749319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).