(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C12H16O7 — CID 18534199

IUPAC(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C=CC1OC(C)=O
InChIInChI=1S/C12H16O7/c1-7(13)16-6-11-10(17-8(2)14)4-5-12(19-11)18-9(3)15/h4-5,10-12H,6H2,1-3H3
InChIKeyURHLHNBYVSNLQW-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.33
Rot. Bonds4

About (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 18534199) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID18534199
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C=CC1OC(C)=O
InChIInChI=1S/C12H16O7/c1-7(13)16-6-11-10(17-8(2)14)4-5-12(19-11)18-9(3)15/h4-5,10-12H,6H2,1-3H3
InChIKeyURHLHNBYVSNLQW-UHFFFAOYSA-N
XLogP0.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
[(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,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11833571
[(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
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712

Frequently Asked Questions

What is the IUPAC name of (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 18534199) is (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C=CC1OC(C)=O.
What is the InChIKey of (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is URHLHNBYVSNLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7/c1-7(13)16-6-11-10(17-8(2)14)4-5-12(19-11)18-9(3)15/h4-5,10-12H,6H2,1-3H3.
What are the key properties of (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 272.25 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 18534199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).