methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate

C19H30O9 — CID 58153188

IUPACmethyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@@](C)(C(=O)OC)C[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C19H30O9/c1-8-14(25-11(3)20)17(27-13(5)22)16-10(2)15(26-12(4)21)9-19(6,28-16)18(23)24-7/h10,14-17H,8-9H2,1-7H3/t10-,14-,15+,16?,17-,19-/m1/s1
InChIKeyMEIHAUAGWQOYKL-CLHVCFPOSA-N
MW402.44 g/mol
LogP1.55
Rot. Bonds7

About methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate

methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate (PubChem CID 58153188) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
PubChem CID58153188
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Namemethyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@@](C)(C(=O)OC)C[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C19H30O9/c1-8-14(25-11(3)20)17(27-13(5)22)16-10(2)15(26-12(4)21)9-19(6,28-16)18(23)24-7/h10,14-17H,8-9H2,1-7H3/t10-,14-,15+,16?,17-,19-/m1/s1
InChIKeyMEIHAUAGWQOYKL-CLHVCFPOSA-N
XLogP1.55
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
propan-2-yl (2S,5S,6R)-6-[(2S)-4-hydroxy-2-methoxybutyl]-5-methyloxane-2-carboxylate
CID 24867728
(1R,4S,6R,10S,12S,15R,17S,21R)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
CID 9978039
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate (CID 58153188) is methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C@@](C)(C(=O)OC)C[C@H](OC(C)=O)[C@H]1C.
What is the InChIKey of methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate?
The InChIKey is MEIHAUAGWQOYKL-CLHVCFPOSA-N. The full InChI is InChI=1S/C19H30O9/c1-8-14(25-11(3)20)17(27-13(5)22)16-10(2)15(26-12(4)21)9-19(6,28-16)18(23)24-7/h10,14-17H,8-9H2,1-7H3/t10-,14-,15+,16?,17-,19-/m1/s1.
What are the key properties of methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate?
methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate has a molecular weight of 402.44 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 58153188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).