[4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate

C14H18O6 — CID 123206550

IUPAC[4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(O)C(O)C(c2ccc(O)cc2)O1
InChIInChI=1S/C14H18O6/c1-8(15)19-7-11-6-12(17)13(18)14(20-11)9-2-4-10(16)5-3-9/h2-5,11-14,16-18H,6-7H2,1H3
InChIKeyXNOVBPSZKJRMDN-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.51
Rot. Bonds3

About [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate

[4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate (PubChem CID 123206550) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate
PubChem CID123206550
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(O)C(O)C(c2ccc(O)cc2)O1
InChIInChI=1S/C14H18O6/c1-8(15)19-7-11-6-12(17)13(18)14(20-11)9-2-4-10(16)5-3-9/h2-5,11-14,16-18H,6-7H2,1H3
InChIKeyXNOVBPSZKJRMDN-UHFFFAOYSA-N
XLogP0.51
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(4-chloro-3-hydroxyphenyl)-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 123901338
[(2S,5R,6R)-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 146385304
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
CID 89271962
CID 89271962
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate
CID 123453865
(5-hydroxy-4-methoxy-6-methyloxan-2-yl)methyl acetate
CID 145462771
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143282390
(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate
CID 166756181
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate?
The IUPAC name of [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate (CID 123206550) is [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate is CC(=O)OCC1CC(O)C(O)C(c2ccc(O)cc2)O1.
What is the InChIKey of [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate?
The InChIKey is XNOVBPSZKJRMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-8(15)19-7-11-6-12(17)13(18)14(20-11)9-2-4-10(16)5-3-9/h2-5,11-14,16-18H,6-7H2,1H3.
What are the key properties of [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate?
[4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate has a molecular weight of 282.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-(4-hydroxyphenyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 123206550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).