[(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate

C13H18O7 — CID 148755048

IUPAC[(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)C1(C)OC(C)=O
InChIInChI=1S/C13H18O7/c1-8(14)18-7-12-13(4,20-10(3)16)11(5-6-17-12)19-9(2)15/h5-6,11-12H,7H2,1-4H3/t11-,12-,13?/m1/s1
InChIKeyOFLDQIHIEZTYSG-ZNRZSNADSA-N
MW286.28 g/mol
LogP0.72
Rot. Bonds4

About [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate

[(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate (PubChem CID 148755048) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate
PubChem CID148755048
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name[(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)C1(C)OC(C)=O
InChIInChI=1S/C13H18O7/c1-8(14)18-7-12-13(4,20-10(3)16)11(5-6-17-12)19-9(2)15/h5-6,11-12H,7H2,1-4H3/t11-,12-,13?/m1/s1
InChIKeyOFLDQIHIEZTYSG-ZNRZSNADSA-N
XLogP0.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924
[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
CID 70667370
[(2R,3S,4S)-3,4-dimethyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 170093751
[(2R,3R,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 14308101
[(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 10399332
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
CID 59841759
[(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 118909067
[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 139069127
[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate
CID 11095055
[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate
CID 69439925
[(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate
CID 100952291

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate?
The IUPAC name of [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate (CID 148755048) is [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)C1(C)OC(C)=O.
What is the InChIKey of [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate?
The InChIKey is OFLDQIHIEZTYSG-ZNRZSNADSA-N. The full InChI is InChI=1S/C13H18O7/c1-8(14)18-7-12-13(4,20-10(3)16)11(5-6-17-12)19-9(2)15/h5-6,11-12H,7H2,1-4H3/t11-,12-,13?/m1/s1.
What are the key properties of [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate?
[(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate has a molecular weight of 286.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate is sourced from PubChem (CID 148755048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).