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

C19H30O9 — CID 58153198

IUPACmethyl (2S,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-IMOQZOSXSA-N
MW402.44 g/mol
LogP1.55
Rot. Bonds7

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

methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate (PubChem CID 58153198) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
PubChem CID58153198
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Namemethyl (2S,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-IMOQZOSXSA-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'}

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Related Compounds

methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 88860639
methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate
CID 101206024
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14104843
methyl (2S,4S,5R,6R)-4,5-diacetyloxy-2-(2-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10414700
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11800141
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-2-methylbutyl]-5-methyl-2-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylsulfanyl]oxane-2-carboxylate
CID 161298184
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate
CID 10745135
methyl (2R,4S,5R,6S)-4-acetyloxy-2-(1-adamantylsulfanyl)-5-fluoro-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102131690
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-dimethoxyphosphanyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10940885

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate (CID 58153198) is methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,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 (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate?
The InChIKey is MEIHAUAGWQOYKL-IMOQZOSXSA-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 (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate?
methyl (2S,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 (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 58153198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).