[(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate

C16H18O8 — CID 100993138

IUPAC[(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=CC(=O)[C@@H]([C@H]2O[C@H](COC(C)=O)C=CC2=O)O1
InChIInChI=1S/C16H18O8/c1-9(17)21-7-11-3-5-13(19)15(23-11)16-14(20)6-4-12(24-16)8-22-10(2)18/h3-6,11-12,15-16H,7-8H2,1-2H3/t11-,12+,15-,16-/m0/s1
InChIKeyPGUKDIWNFFMRBJ-VZAMPYOESA-N
MW338.31 g/mol
LogP-0.10
Rot. Bonds5

About [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate

[(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 100993138) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID100993138
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name[(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=CC(=O)[C@@H]([C@H]2O[C@H](COC(C)=O)C=CC2=O)O1
InChIInChI=1S/C16H18O8/c1-9(17)21-7-11-3-5-13(19)15(23-11)16-14(20)6-4-12(24-16)8-22-10(2)18/h3-6,11-12,15-16H,7-8H2,1-2H3/t11-,12+,15-,16-/m0/s1
InChIKeyPGUKDIWNFFMRBJ-VZAMPYOESA-N
XLogP-0.10
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376483
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 44376455
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
[(1S,5S,6S)-5,6-diacetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 16107972
(5-Hexanoyloxy-4-oxocyclopent-2-en-1-yl) hexanoate
CID 9818157
[5-(2-Methylpropanoyloxy)-4-oxocyclopent-2-en-1-yl] 2-methylpropanoate
CID 9881502
4-O-[5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4-oxocyclopent-2-en-1-yl] 1-O-methyl (E)-but-2-enedioate
CID 9949721
(4-Oxo-5-propanoyloxycyclopent-2-en-1-yl) propanoate
CID 10176905
[5-(2-Methoxyacetyl)oxy-4-oxocyclopent-2-en-1-yl] 2-methoxyacetate
CID 10199038
(5-Acetyloxy-4-oxocyclopent-2-en-1-yl) acetate
CID 10954514
(4-Oxocyclopent-2-en-1-yl) 2-methoxyacetate
CID 13983054

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate (CID 100993138) is [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1C=CC(=O)[C@@H]([C@H]2O[C@H](COC(C)=O)C=CC2=O)O1.
What is the InChIKey of [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is PGUKDIWNFFMRBJ-VZAMPYOESA-N. The full InChI is InChI=1S/C16H18O8/c1-9(17)21-7-11-3-5-13(19)15(23-11)16-14(20)6-4-12(24-16)8-22-10(2)18/h3-6,11-12,15-16H,7-8H2,1-2H3/t11-,12+,15-,16-/m0/s1.
What are the key properties of [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate?
[(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 338.31 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-[(2S,6R)-2-(acetyloxymethyl)-5-oxo-2H-pyran-6-yl]-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 100993138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).