[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C20H22O11 — CID 10741653

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H22O11/c21-7-9-3-1-2-4-13(9)30-20-18(27)17(26)16(25)14(31-20)8-29-19(28)10-5-11(22)15(24)12(23)6-10/h1-6,14,16-18,20-27H,7-8H2/t14-,16-,17+,18-,20-/m1/s1
InChIKeySZACRFHIGIHNTF-UVNCQSPWSA-N
MW438.39 g/mol
LogP-0.66
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 10741653) has the molecular formula C20H22O11 and a molecular weight of 438.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID10741653
Molecular FormulaC20H22O11
Molecular Weight438.39 g/mol
Exact Mass438.12
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H22O11/c21-7-9-3-1-2-4-13(9)30-20-18(27)17(26)16(25)14(31-20)8-29-19(28)10-5-11(22)15(24)12(23)6-10/h1-6,14,16-18,20-27H,7-8H2/t14-,16-,17+,18-,20-/m1/s1
InChIKeySZACRFHIGIHNTF-UVNCQSPWSA-N
XLogP-0.66
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 11209634
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507
[6-(4-benzoyl-3,5-dihydroxy-2,6-dimethylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 85332839
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 132937861
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-1-hydroxypropan-2-yl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163011344
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 131700897
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 10741653) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is SZACRFHIGIHNTF-UVNCQSPWSA-N. The full InChI is InChI=1S/C20H22O11/c21-7-9-3-1-2-4-13(9)30-20-18(27)17(26)16(25)14(31-20)8-29-19(28)10-5-11(22)15(24)12(23)6-10/h1-6,14,16-18,20-27H,7-8H2/t14-,16-,17+,18-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 438.39 g/mol, XLogP of -0.66, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 10741653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).