[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate

C14H18O8 — CID 14542705

IUPAC[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O
InChIInChI=1S/C14H18O8/c1-7(15)20-6-10-11(17)12(18)13(19)14(22-10)21-9-4-2-8(16)3-5-9/h2-5,10-14,16-19H,6H2,1H3
InChIKeyXABUTYXAHYMCDK-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.86
Rot. Bonds4

About [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate

[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 14542705) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
PubChem CID14542705
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O
InChIInChI=1S/C14H18O8/c1-7(15)20-6-10-11(17)12(18)13(19)14(22-10)21-9-4-2-8(16)3-5-9/h2-5,10-14,16-19H,6H2,1H3
InChIKeyXABUTYXAHYMCDK-UHFFFAOYSA-N
XLogP-0.86
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate (CID 14542705) is [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is XABUTYXAHYMCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-7(15)20-6-10-11(17)12(18)13(19)14(22-10)21-9-4-2-8(16)3-5-9/h2-5,10-14,16-19H,6H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate?
[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 314.29 g/mol, XLogP of -0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 14542705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).