[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate

C13H22O8 — CID 6427397

IUPAC[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
SMILESCOC1C(OC)[C@H](OC)C(COC(C)=O)O[C@@H]1OC(C)=O
InChIInChI=1S/C13H22O8/c1-7(14)19-6-9-10(16-3)11(17-4)12(18-5)13(21-9)20-8(2)15/h9-13H,6H2,1-5H3/t9?,10-,11?,12?,13+/m1/s1
InChIKeyVFYTYFLXWCXHOW-XUJBLEAGSA-N
MW306.31 g/mol
LogP-0.12
Rot. Bonds6

About [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate

[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate (PubChem CID 6427397) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
PubChem CID6427397
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
SMILESCOC1C(OC)[C@H](OC)C(COC(C)=O)O[C@@H]1OC(C)=O
InChIInChI=1S/C13H22O8/c1-7(14)19-6-9-10(16-3)11(17-4)12(18-5)13(21-9)20-8(2)15/h9-13H,6H2,1-5H3/t9?,10-,11?,12?,13+/m1/s1
InChIKeyVFYTYFLXWCXHOW-XUJBLEAGSA-N
XLogP-0.12
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] acetate
CID 23253170
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155462846
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate (CID 6427397) is [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate is COC1C(OC)[C@H](OC)C(COC(C)=O)O[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate?
The InChIKey is VFYTYFLXWCXHOW-XUJBLEAGSA-N. The full InChI is InChI=1S/C13H22O8/c1-7(14)19-6-9-10(16-3)11(17-4)12(18-5)13(21-9)20-8(2)15/h9-13H,6H2,1-5H3/t9?,10-,11?,12?,13+/m1/s1.
What are the key properties of [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate?
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate has a molecular weight of 306.31 g/mol, XLogP of -0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 6427397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).