sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate

C14H23NO13S — CID 146159643

IUPACsulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N)C(OC(C)=O)C1OC(C)=O.O=S(=O)(O)O
InChIInChI=1S/C14H21NO9.H2O4S/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;1-5(2,3)4/h10-14H,5,15H2,1-4H3;(H2,1,2,3,4)
InChIKeySKCWOJZZJHMKCU-UHFFFAOYSA-N
MW445.40 g/mol
LogP-1.62
Rot. Bonds5

About sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate

sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate (PubChem CID 146159643) has the molecular formula C14H23NO13S and a molecular weight of 445.40 g/mol. Its IUPAC name is sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate.

Molecular Properties

Compound Namesulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate
PubChem CID146159643
Molecular FormulaC14H23NO13S
Molecular Weight445.40 g/mol
Exact Mass445.09
IUPAC Namesulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N)C(OC(C)=O)C1OC(C)=O.O=S(=O)(O)O
InChIInChI=1S/C14H21NO9.H2O4S/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;1-5(2,3)4/h10-14H,5,15H2,1-4H3;(H2,1,2,3,4)
InChIKeySKCWOJZZJHMKCU-UHFFFAOYSA-N
XLogP-1.62
TPSA215.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(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
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 86736895
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-amino-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 10894766
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate?
The IUPAC name of sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate (CID 146159643) is sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate.
What is the SMILES notation for sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate?
The canonical SMILES for sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(N)C(OC(C)=O)C1OC(C)=O.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate?
The InChIKey is SKCWOJZZJHMKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO9.H2O4S/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;1-5(2,3)4/h10-14H,5,15H2,1-4H3;(H2,1,2,3,4).
What are the key properties of sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate?
sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate has a molecular weight of 445.40 g/mol, XLogP of -1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate is sourced from PubChem (CID 146159643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).