[(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C14H22O7 — CID 11833571

IUPAC[(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OOC(C)(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C14H22O7/c1-9(15)17-8-12-11(18-10(2)16)6-7-13(19-12)20-21-14(3,4)5/h6-7,11-13H,8H2,1-5H3/t11-,12-,13-/m1/s1
InChIKeyXPKLHKXYBXPWLY-JHJVBQTASA-N
MW302.32 g/mol
LogP1.51
Rot. Bonds5

About [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11833571) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11833571
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OOC(C)(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C14H22O7/c1-9(15)17-8-12-11(18-10(2)16)6-7-13(19-12)20-21-14(3,4)5/h6-7,11-13H,8H2,1-5H3/t11-,12-,13-/m1/s1
InChIKeyXPKLHKXYBXPWLY-JHJVBQTASA-N
XLogP1.51
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
[(2R,3S,6S)-3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11823099
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11833571) is [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OOC(C)(C)C)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is XPKLHKXYBXPWLY-JHJVBQTASA-N. The full InChI is InChI=1S/C14H22O7/c1-9(15)17-8-12-11(18-10(2)16)6-7-13(19-12)20-21-14(3,4)5/h6-7,11-13H,8H2,1-5H3/t11-,12-,13-/m1/s1.
What are the key properties of [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 302.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11833571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).