(3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C12H17BrO6 — CID 146164808

IUPAC(3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCOC1OC(COC(C)=O)C(OC(C)=O)C=C1Br
InChIInChI=1S/C12H17BrO6/c1-4-16-12-9(13)5-10(18-8(3)15)11(19-12)6-17-7(2)14/h5,10-12H,4,6H2,1-3H3
InChIKeyKCRDUDQZECFJFO-UHFFFAOYSA-N
MW337.17 g/mol
LogP1.52
Rot. Bonds5

About (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 146164808) has the molecular formula C12H17BrO6 and a molecular weight of 337.17 g/mol. Its IUPAC name is (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID146164808
Molecular FormulaC12H17BrO6
Molecular Weight337.17 g/mol
Exact Mass336.02
IUPAC Name(3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCOC1OC(COC(C)=O)C(OC(C)=O)C=C1Br
InChIInChI=1S/C12H17BrO6/c1-4-16-12-9(13)5-10(18-8(3)15)11(19-12)6-17-7(2)14/h5,10-12H,4,6H2,1-3H3
InChIKeyKCRDUDQZECFJFO-UHFFFAOYSA-N
XLogP1.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 146164808) is (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CCOC1OC(COC(C)=O)C(OC(C)=O)C=C1Br.
What is the InChIKey of (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is KCRDUDQZECFJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO6/c1-4-16-12-9(13)5-10(18-8(3)15)11(19-12)6-17-7(2)14/h5,10-12H,4,6H2,1-3H3.
What are the key properties of (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 337.17 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-bromo-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 146164808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).