methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate

C16H22O11 — CID 100924446

IUPACmethyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O11/c1-7(17)23-6-11-12(24-8(2)18)13(25-9(3)19)14(26-10(4)20)15(27-11)16(21)22-5/h11-15H,6H2,1-5H3/t11-,12+,13+,14+,15-/m1/s1
InChIKeyVHTGJRGUFIUBLE-CAEXGNQWSA-N
MW390.34 g/mol
LogP-0.71
Rot. Bonds6

About methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate

methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate (PubChem CID 100924446) has the molecular formula C16H22O11 and a molecular weight of 390.34 g/mol. Its IUPAC name is methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
PubChem CID100924446
Molecular FormulaC16H22O11
Molecular Weight390.34 g/mol
Exact Mass390.12
IUPAC Namemethyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O11/c1-7(17)23-6-11-12(24-8(2)18)13(25-9(3)19)14(26-10(4)20)15(27-11)16(21)22-5/h11-15H,6H2,1-5H3/t11-,12+,13+,14+,15-/m1/s1
InChIKeyVHTGJRGUFIUBLE-CAEXGNQWSA-N
XLogP-0.71
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924435
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate
CID 154983072
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11100577
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate (CID 100924446) is methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate is COC(=O)[C@@H]1O[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 methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate?
The InChIKey is VHTGJRGUFIUBLE-CAEXGNQWSA-N. The full InChI is InChI=1S/C16H22O11/c1-7(17)23-6-11-12(24-8(2)18)13(25-9(3)19)14(26-10(4)20)15(27-11)16(21)22-5/h11-15H,6H2,1-5H3/t11-,12+,13+,14+,15-/m1/s1.
What are the key properties of methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate?
methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate has a molecular weight of 390.34 g/mol, XLogP of -0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 100924446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).