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

C20H22O10 — CID 102023507

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H22O10/c21-12-6-11(7-13(22)15(12)23)19(27)28-9-14-16(24)17(25)18(26)20(30-14)29-8-10-4-2-1-3-5-10/h1-7,14,16-18,20-26H,8-9H2/t14-,16-,17+,18-,20-/m1/s1
InChIKeyCJVSZACCCLUFJN-UVNCQSPWSA-N
MW422.39 g/mol
LogP-0.02
Rot. Bonds6

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

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 102023507) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID102023507
Molecular FormulaC20H22O10
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H22O10/c21-12-6-11(7-13(22)15(12)23)19(27)28-9-14-16(24)17(25)18(26)20(30-14)29-8-10-4-2-1-3-5-10/h1-7,14,16-18,20-26H,8-9H2/t14-,16-,17+,18-,20-/m1/s1
InChIKeyCJVSZACCCLUFJN-UVNCQSPWSA-N
XLogP-0.02
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 5-0.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 10741653
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
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[6-(4-benzoyl-3,5-dihydroxy-2,6-dimethylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 85332839
2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid
CID 163101282
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 101093539
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
[(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)-3,5-dihydroxy-4-phenylmethoxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 70358741
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 102023507) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@H]1O[C@@H](OCc2ccccc2)[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,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is CJVSZACCCLUFJN-UVNCQSPWSA-N. The full InChI is InChI=1S/C20H22O10/c21-12-6-11(7-13(22)15(12)23)19(27)28-9-14-16(24)17(25)18(26)20(30-14)29-8-10-4-2-1-3-5-10/h1-7,14,16-18,20-26H,8-9H2/t14-,16-,17+,18-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 422.39 g/mol, XLogP of -0.02, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102023507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).