[(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate

C17H26N2O11 — CID 21140345

IUPAC[(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(NC(=O)N(C)C)OC(C)=O
InChIInChI=1S/C17H26N2O11/c1-8(21)26-13-12(7-20)29-15(28-10(3)23)17(30-11(4)24,14(13)27-9(2)22)18-16(25)19(5)6/h12-15,20H,7H2,1-6H3,(H,18,25)/t12-,13-,14+,15?,17-/m1/s1
InChIKeyPUOHMJGVJNIVHT-JPHNIFDFSA-N
MW434.40 g/mol
LogP-1.34
Rot. Bonds6

About [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 21140345) has the molecular formula C17H26N2O11 and a molecular weight of 434.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID21140345
Molecular FormulaC17H26N2O11
Molecular Weight434.40 g/mol
Exact Mass434.15
IUPAC Name[(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(NC(=O)N(C)C)OC(C)=O
InChIInChI=1S/C17H26N2O11/c1-8(21)26-13-12(7-20)29-15(28-10(3)23)17(30-11(4)24,14(13)27-9(2)22)18-16(25)19(5)6/h12-15,20H,7H2,1-6H3,(H,18,25)/t12-,13-,14+,15?,17-/m1/s1
InChIKeyPUOHMJGVJNIVHT-JPHNIFDFSA-N
XLogP-1.34
TPSA167.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
CID 67611960
[(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
CID 54199195
[(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 118855935
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate
CID 90443558
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 71312900
[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 70192411
acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury
CID 16683697

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate (CID 21140345) is [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)OC1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(NC(=O)N(C)C)OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is PUOHMJGVJNIVHT-JPHNIFDFSA-N. The full InChI is InChI=1S/C17H26N2O11/c1-8(21)26-13-12(7-20)29-15(28-10(3)23)17(30-11(4)24,14(13)27-9(2)22)18-16(25)19(5)6/h12-15,20H,7H2,1-6H3,(H,18,25)/t12-,13-,14+,15?,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 434.40 g/mol, XLogP of -1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-5-(dimethylcarbamoylamino)-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 21140345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).