[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate

C17H26O11 — CID 11761308

IUPAC[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC1(C)OCOO1
InChIInChI=1S/C17H26O11/c1-9(18)22-7-13-15(26-11(3)20)14(25-10(2)19)12(16(21-5)27-13)6-17(4)23-8-24-28-17/h12-16H,6-8H2,1-5H3/t12-,13+,14+,15+,16-,17?/m0/s1
InChIKeyOQBKZEWGQSCGEL-WPUFKCSJSA-N
MW406.38 g/mol
LogP0.44
Rot. Bonds7

About [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate (PubChem CID 11761308) has the molecular formula C17H26O11 and a molecular weight of 406.38 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
PubChem CID11761308
Molecular FormulaC17H26O11
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC1(C)OCOO1
InChIInChI=1S/C17H26O11/c1-9(18)22-7-13-15(26-11(3)20)14(25-10(2)19)12(16(21-5)27-13)6-17(4)23-8-24-28-17/h12-16H,6-8H2,1-5H3/t12-,13+,14+,15+,16-,17?/m0/s1
InChIKeyOQBKZEWGQSCGEL-WPUFKCSJSA-N
XLogP0.44
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate
CID 45482115
isobutyryl(-3)[isobutyryl(-4)]Glc2Ac6Ac(b)-O-octyl
CID 162978372
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate
CID 162988109
[(3R,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 117714136
[(3R,4R,5R,6R)-2-acetyloxy-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate
CID 58062038
3-Deoxy-beta-D-glucopyranose, 3-methyl-1-O-methyl-4,6-di-O-acetyl-
CID 540110
3-Deoxy-3alpha-methyl-alphaD-glucopyranose tetraacetate
CID 540388
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
CID 11732809
(3aS,4R,6S,9R,9aS)-4-(acetyloxy)-9-[(acetyloxy)methyl]-2,2-dimethylperhydro cycloocta[d][1,3]dioxol-6-yl acetate
CID 12966562
[(2S,3R,4S,6S)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 21592707
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate
CID 101128268
[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate
CID 101261914

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate (CID 11761308) is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC1(C)OCOO1.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate?
The InChIKey is OQBKZEWGQSCGEL-WPUFKCSJSA-N. The full InChI is InChI=1S/C17H26O11/c1-9(18)22-7-13-15(26-11(3)20)14(25-10(2)19)12(16(21-5)27-13)6-17(4)23-8-24-28-17/h12-16H,6-8H2,1-5H3/t12-,13+,14+,15+,16-,17?/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate has a molecular weight of 406.38 g/mol, XLogP of 0.44, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11761308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).