[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate

C14H18O8 — CID 131752916

IUPAC[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1C(Oc2ccc(O)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C14H18O8/c1-7(16)20-13-12(19)11(18)10(6-15)22-14(13)21-9-4-2-8(17)3-5-9/h2-5,10-15,17-19H,6H2,1H3
InChIKeyQLDACILJKOVPDG-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.86
Rot. Bonds4

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

[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate (PubChem CID 131752916) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate
PubChem CID131752916
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1C(Oc2ccc(O)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C14H18O8/c1-7(16)20-13-12(19)11(18)10(6-15)22-14(13)21-9-4-2-8(17)3-5-9/h2-5,10-15,17-19H,6H2,1H3
InChIKeyQLDACILJKOVPDG-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 [4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate?
The IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate (CID 131752916) is [4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate.
What is the SMILES notation for [4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate?
The canonical SMILES for [4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate is CC(=O)OC1C(Oc2ccc(O)cc2)OC(CO)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate?
The InChIKey is QLDACILJKOVPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-7(16)20-13-12(19)11(18)10(6-15)22-14(13)21-9-4-2-8(17)3-5-9/h2-5,10-15,17-19H,6H2,1H3.
What are the key properties of [4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate?
[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] 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 [4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] acetate is sourced from PubChem (CID 131752916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).