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

C19H30N2O9 — CID 134920185

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N/C=N/CC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H30N2O9/c1-10(2)7-20-9-21-19-18(29-14(6)25)17(28-13(5)24)16(27-12(4)23)15(30-19)8-26-11(3)22/h9-10,15-19H,7-8H2,1-6H3,(H,20,21)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyDJNYHVAQZCFHDY-UJWQCDCRSA-N
MW430.45 g/mol
LogP0.34
Rot. Bonds9

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate (PubChem CID 134920185) has the molecular formula C19H30N2O9 and a molecular weight of 430.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate
PubChem CID134920185
Molecular FormulaC19H30N2O9
Molecular Weight430.45 g/mol
Exact Mass430.20
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N/C=N/CC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H30N2O9/c1-10(2)7-20-9-21-19-18(29-14(6)25)17(28-13(5)24)16(27-12(4)23)15(30-19)8-26-11(3)22/h9-10,15-19H,7-8H2,1-6H3,(H,20,21)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyDJNYHVAQZCFHDY-UJWQCDCRSA-N
XLogP0.34
TPSA138.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(ethenylamino)oxan-2-yl]methyl acetate
CID 163814766
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutanoylamino)oxan-2-yl]methyl acetate
CID 11396320
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
CID 135223999
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 56968124
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate
CID 102161464
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate (CID 134920185) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N/C=N/CC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate?
The InChIKey is DJNYHVAQZCFHDY-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H30N2O9/c1-10(2)7-20-9-21-19-18(29-14(6)25)17(28-13(5)24)16(27-12(4)23)15(30-19)8-26-11(3)22/h9-10,15-19H,7-8H2,1-6H3,(H,20,21)/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate has a molecular weight of 430.45 g/mol, XLogP of 0.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpropyliminomethylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134920185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).