[6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate

C23H40O12 — CID 90246488

IUPAC[6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate
SMILESCOC1OCC(OC(C)=O)C(OC)C1OC1OC(COC(=O)CC(C)C)C(OC)C(OC)C1OC
InChIInChI=1S/C23H40O12/c1-12(2)9-16(25)31-10-15-17(26-4)19(28-6)20(29-7)23(34-15)35-21-18(27-5)14(33-13(3)24)11-32-22(21)30-8/h12,14-15,17-23H,9-11H2,1-8H3
InChIKeyXJFDLKYBEJTSMC-UHFFFAOYSA-N
MW508.56 g/mol
LogP0.68
Rot. Bonds12

About [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate

[6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate (PubChem CID 90246488) has the molecular formula C23H40O12 and a molecular weight of 508.56 g/mol. Its IUPAC name is [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate
PubChem CID90246488
Molecular FormulaC23H40O12
Molecular Weight508.56 g/mol
Exact Mass508.25
IUPAC Name[6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate
SMILESCOC1OCC(OC(C)=O)C(OC)C1OC1OC(COC(=O)CC(C)C)C(OC)C(OC)C1OC
InChIInChI=1S/C23H40O12/c1-12(2)9-16(25)31-10-15-17(26-4)19(28-6)20(29-7)23(34-15)35-21-18(27-5)14(33-13(3)24)11-32-22(21)30-8/h12,14-15,17-23H,9-11H2,1-8H3
InChIKeyXJFDLKYBEJTSMC-UHFFFAOYSA-N
XLogP0.68
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10962895
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] acetate
CID 23253170
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 118603906
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10819475
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71752394

Frequently Asked Questions

What is the IUPAC name of [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate (CID 90246488) is [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate is COC1OCC(OC(C)=O)C(OC)C1OC1OC(COC(=O)CC(C)C)C(OC)C(OC)C1OC.
What is the InChIKey of [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate?
The InChIKey is XJFDLKYBEJTSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O12/c1-12(2)9-16(25)31-10-15-17(26-4)19(28-6)20(29-7)23(34-15)35-21-18(27-5)14(33-13(3)24)11-32-22(21)30-8/h12,14-15,17-23H,9-11H2,1-8H3.
What are the key properties of [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate?
[6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate has a molecular weight of 508.56 g/mol, XLogP of 0.68, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-acetyloxy-2,4-dimethoxyoxan-3-yl)oxy-3,4,5-trimethoxyoxan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 90246488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).