(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate

C12H20O7 — CID 59701764

IUPAC(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate
SMILESCOC1OC(COC(C)=O)C(OC(C)=O)C(O)C1C
InChIInChI=1S/C12H20O7/c1-6-10(15)11(18-8(3)14)9(5-17-7(2)13)19-12(6)16-4/h6,9-12,15H,5H2,1-4H3
InChIKeyWPICGVMVHDZJOG-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.15
Rot. Bonds4

About (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate

(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate (PubChem CID 59701764) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate
PubChem CID59701764
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate
SMILESCOC1OC(COC(C)=O)C(OC(C)=O)C(O)C1C
InChIInChI=1S/C12H20O7/c1-6-10(15)11(18-8(3)14)9(5-17-7(2)13)19-12(6)16-4/h6,9-12,15H,5H2,1-4H3
InChIKeyWPICGVMVHDZJOG-UHFFFAOYSA-N
XLogP-0.15
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155462846

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate (CID 59701764) is (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate is COC1OC(COC(C)=O)C(OC(C)=O)C(O)C1C.
What is the InChIKey of (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate?
The InChIKey is WPICGVMVHDZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-6-10(15)11(18-8(3)14)9(5-17-7(2)13)19-12(6)16-4/h6,9-12,15H,5H2,1-4H3.
What are the key properties of (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate?
(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate has a molecular weight of 276.29 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate is sourced from PubChem (CID 59701764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).