[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate

C18H22O10 — CID 162999751

IUPAC[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate
SMILESO=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@H](O)[C@@H]2O)CO1
InChIInChI=1S/C18H22O10/c19-7-12-17(28-14(22)5-9-1-3-10(20)4-2-9)15(23)16(24)18(27-12)26-11-6-13(21)25-8-11/h1-4,11-12,15-20,23-24H,5-8H2/t11-,12-,15-,16+,17+,18-/m1/s1
InChIKeyZNBBYALXAQXHJE-ZFPNSWABSA-N
MW398.36 g/mol
LogP-1.38
Rot. Bonds6

About [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate

[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate (PubChem CID 162999751) has the molecular formula C18H22O10 and a molecular weight of 398.36 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate
PubChem CID162999751
Molecular FormulaC18H22O10
Molecular Weight398.36 g/mol
Exact Mass398.12
IUPAC Name[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate
SMILESO=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@H](O)[C@@H]2O)CO1
InChIInChI=1S/C18H22O10/c19-7-12-17(28-14(22)5-9-1-3-10(20)4-2-9)15(23)16(24)18(27-12)26-11-6-13(21)25-8-11/h1-4,11-12,15-20,23-24H,5-8H2/t11-,12-,15-,16+,17+,18-/m1/s1
InChIKeyZNBBYALXAQXHJE-ZFPNSWABSA-N
XLogP-1.38
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162853657
[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate
CID 162979940
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate
CID 102242107
2-(hydroxymethyl)-6-[(3R)-5-methylideneoxolan-3-yl]oxyoxane-3,4,5-triol
CID 58003051
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018537
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163057447
[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018536
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 172638451
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25115883
[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxyacetate
CID 70664286
[(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate
CID 162971625
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate (CID 162999751) is [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate is O=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@H](O)[C@@H]2O)CO1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate?
The InChIKey is ZNBBYALXAQXHJE-ZFPNSWABSA-N. The full InChI is InChI=1S/C18H22O10/c19-7-12-17(28-14(22)5-9-1-3-10(20)4-2-9)15(23)16(24)18(27-12)26-11-6-13(21)25-8-11/h1-4,11-12,15-20,23-24H,5-8H2/t11-,12-,15-,16+,17+,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate?
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate has a molecular weight of 398.36 g/mol, XLogP of -1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 162999751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).