(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate

C12H20O7 — CID 526606

IUPAC(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate
SMILESCOC1COC(COC(C)=O)C(OC)C1OC(C)=O
InChIInChI=1S/C12H20O7/c1-7(13)17-6-10-11(16-4)12(19-8(2)14)9(15-3)5-18-10/h9-12H,5-6H2,1-4H3
InChIKeyCHAVQZMQTILDTQ-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.09
Rot. Bonds5

About (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate

(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate (PubChem CID 526606) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate
PubChem CID526606
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate
SMILESCOC1COC(COC(C)=O)C(OC)C1OC(C)=O
InChIInChI=1S/C12H20O7/c1-7(13)17-6-10-11(16-4)12(19-8(2)14)9(15-3)5-18-10/h9-12H,5-6H2,1-4H3
InChIKeyCHAVQZMQTILDTQ-UHFFFAOYSA-N
XLogP-0.09
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(2R,3R,4R,5S)-4,5-dimethoxy-2-(propoxymethyl)oxan-3-yl] acetate
CID 16745162
[(2R,3R,5S)-3,4-diacetyloxy-5-(1-hydroxyethoxy)oxan-2-yl]methyl acetate
CID 135193868
[(2R,3R,4S,5R)-2-acetyloxy-4,5-dimethoxyoxan-3-yl] acetate
CID 139499665
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
[(2S,3S,4S,5S)-4,5-dimethoxy-2-methyloxan-3-yl] acetate
CID 101103796
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
(2S,3S,4S,5S)-3,4,5-trimethoxy-2-(methoxymethyl)oxane
CID 122576492
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate?
The IUPAC name of (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate (CID 526606) is (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate is COC1COC(COC(C)=O)C(OC)C1OC(C)=O.
What is the InChIKey of (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate?
The InChIKey is CHAVQZMQTILDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-7(13)17-6-10-11(16-4)12(19-8(2)14)9(15-3)5-18-10/h9-12H,5-6H2,1-4H3.
What are the key properties of (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate?
(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate has a molecular weight of 276.29 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 526606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).