[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate

C22H24O10 — CID 122396073

IUPAC[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](Oc2ccc(O)cc2COC(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H24O10/c1-12(24)30-20-19(27)18(26)17(10-23)32-22(20)31-16-8-7-15(25)9-14(16)11-29-21(28)13-5-3-2-4-6-13/h2-9,17-20,22-23,25-27H,10-11H2,1H3/t17-,18-,19+,20-,22-/m1/s1
InChIKeyOLFQKMRQDLVXPF-OUUKCGNVSA-N
MW448.42 g/mol
LogP0.50
Rot. Bonds7

About [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate

[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate (PubChem CID 122396073) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate.

Molecular Properties

Compound Name[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
PubChem CID122396073
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](Oc2ccc(O)cc2COC(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H24O10/c1-12(24)30-20-19(27)18(26)17(10-23)32-22(20)31-16-8-7-15(25)9-14(16)11-29-21(28)13-5-3-2-4-6-13/h2-9,17-20,22-23,25-27H,10-11H2,1H3/t17-,18-,19+,20-,22-/m1/s1
InChIKeyOLFQKMRQDLVXPF-OUUKCGNVSA-N
XLogP0.50
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 102340977
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 102148149
[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 163069122
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 163026484
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[[(1R,2S,3S,6R)-1,2,3,6-tetrahydroxycyclohexanecarbonyl]oxymethyl]phenoxy]oxan-2-yl]methyl benzoate
CID 163059178
[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[[(1R,2S,3S,6R)-1,2,3,6-tetrahydroxycyclohexanecarbonyl]oxymethyl]phenoxy]oxan-2-yl]methyl benzoate
CID 98598119
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 101278650
[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 569209
[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate
CID 85235549

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate?
The IUPAC name of [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate (CID 122396073) is [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate.
What is the SMILES notation for [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate?
The canonical SMILES for [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate is CC(=O)O[C@H]1[C@H](Oc2ccc(O)cc2COC(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate?
The InChIKey is OLFQKMRQDLVXPF-OUUKCGNVSA-N. The full InChI is InChI=1S/C22H24O10/c1-12(24)30-20-19(27)18(26)17(10-23)32-22(20)31-16-8-7-15(25)9-14(16)11-29-21(28)13-5-3-2-4-6-13/h2-9,17-20,22-23,25-27H,10-11H2,1H3/t17-,18-,19+,20-,22-/m1/s1.
What are the key properties of [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate?
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate has a molecular weight of 448.42 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate is sourced from PubChem (CID 122396073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).