methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium

C18H27O9Y- — CID 58153211

IUPACmethyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C-](C(=O)OC)C[C@H](OC(C)=O)[C@H]1C.[Y]
InChIInChI=1S/C18H27O9.Y/c1-7-13(24-10(3)19)17(26-12(5)21)16-9(2)14(25-11(4)20)8-15(27-16)18(22)23-6;/h9,13-14,16-17H,7-8H2,1-6H3;/q-1;/t9-,13-,14+,16?,17-;/m1./s1
InChIKeyIRRDXDHSSPUMCK-WLVUUWFUSA-N
MW476.31 g/mol
LogP1.32
Rot. Bonds7

About methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium

methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium (PubChem CID 58153211) has the molecular formula C18H27O9Y- and a molecular weight of 476.31 g/mol. Its IUPAC name is methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium.

Molecular Properties

Compound Namemethyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium
PubChem CID58153211
Molecular FormulaC18H27O9Y-
Molecular Weight476.31 g/mol
Exact Mass476.07
IUPAC Namemethyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C-](C(=O)OC)C[C@H](OC(C)=O)[C@H]1C.[Y]
InChIInChI=1S/C18H27O9.Y/c1-7-13(24-10(3)19)17(26-12(5)21)16-9(2)14(25-11(4)20)8-15(27-16)18(22)23-6;/h9,13-14,16-17H,7-8H2,1-6H3;/q-1;/t9-,13-,14+,16?,17-;/m1./s1
InChIKeyIRRDXDHSSPUMCK-WLVUUWFUSA-N
XLogP1.32
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

propan-2-yl (2S,5S,6R)-6-[(2S)-4-hydroxy-2-methoxybutyl]-5-methyloxane-2-carboxylate
CID 24867728
Methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 90788373
Methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91159713
Methyl 6-(2,3-diacetyloxy-1-methoxypropyl)-2,3-difluoro-5-methyloxane-2-carboxylate
CID 91162524
Methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91193405
Methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91589603
methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate
CID 118300215
methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate
CID 162204280
[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 15726361
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
[(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 134931396
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
CID 134931792

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium?
The IUPAC name of methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium (CID 58153211) is methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium.
What is the SMILES notation for methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium?
The canonical SMILES for methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C-](C(=O)OC)C[C@H](OC(C)=O)[C@H]1C.[Y].
What is the InChIKey of methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium?
The InChIKey is IRRDXDHSSPUMCK-WLVUUWFUSA-N. The full InChI is InChI=1S/C18H27O9.Y/c1-7-13(24-10(3)19)17(26-12(5)21)16-9(2)14(25-11(4)20)8-15(27-16)18(22)23-6;/h9,13-14,16-17H,7-8H2,1-6H3;/q-1;/t9-,13-,14+,16?,17-;/m1./s1.
What are the key properties of methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium?
methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium has a molecular weight of 476.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-acetyloxy-2-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2,3,4,5-tetrahydropyran-6-ide-6-carboxylate;yttrium is sourced from PubChem (CID 58153211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).