[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate

C14H18O8 — CID 162885041

IUPAC[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C14H18O8/c1-7(16)20-8-2-4-9(5-3-8)21-14-13(19)12(18)11(17)10(6-15)22-14/h2-5,10-15,17-19H,6H2,1H3
InChIKeyPYJJZTWPOICPPH-UHFFFAOYSA-N
MW314.29 g/mol
LogP-1.21
Rot. Bonds4

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

[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate (PubChem CID 162885041) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate.

Molecular Properties

Compound Name[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
PubChem CID162885041
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C14H18O8/c1-7(16)20-8-2-4-9(5-3-8)21-14-13(19)12(18)11(17)10(6-15)22-14/h2-5,10-15,17-19H,6H2,1H3
InChIKeyPYJJZTWPOICPPH-UHFFFAOYSA-N
XLogP-1.21
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 ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 175384711
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 4872984
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 40535908
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375

Frequently Asked Questions

What is the IUPAC name of [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate?
The IUPAC name of [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate (CID 162885041) is [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate.
What is the SMILES notation for [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate?
The canonical SMILES for [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate is CC(=O)Oc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate?
The InChIKey is PYJJZTWPOICPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-7(16)20-8-2-4-9(5-3-8)21-14-13(19)12(18)11(17)10(6-15)22-14/h2-5,10-15,17-19H,6H2,1H3.
What are the key properties of [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate?
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate has a molecular weight of 314.29 g/mol, XLogP of -1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate is sourced from PubChem (CID 162885041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).