[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

C33H34O15 — CID 57409245

IUPAC[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=Cc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C33H34O15/c34-14-19-13-20(35)11-12-21(19)45-33-28(40)29(25(37)23(47-33)16-44-31(42)18-9-5-2-6-10-18)48-32-27(39)26(38)24(36)22(46-32)15-43-30(41)17-7-3-1-4-8-17/h1-14,22-29,32-33,35-40H,15-16H2/t22-,23-,24-,25-,26+,27-,28-,29+,32+,33-/m1/s1
InChIKeyLYHJYLWDBXOFGX-XERWWOBWSA-N
MW670.62 g/mol
LogP-0.06
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (PubChem CID 57409245) has the molecular formula C33H34O15 and a molecular weight of 670.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID57409245
Molecular FormulaC33H34O15
Molecular Weight670.62 g/mol
Exact Mass670.19
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=Cc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C33H34O15/c34-14-19-13-20(35)11-12-21(19)45-33-28(40)29(25(37)23(47-33)16-44-31(42)18-9-5-2-6-10-18)48-32-27(39)26(38)24(36)22(46-32)15-43-30(41)17-7-3-1-4-8-17/h1-14,22-29,32-33,35-40H,15-16H2/t22-,23-,24-,25-,26+,27-,28-,29+,32+,33-/m1/s1
InChIKeyLYHJYLWDBXOFGX-XERWWOBWSA-N
XLogP-0.06
TPSA227.97 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (CID 57409245) is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is O=Cc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is LYHJYLWDBXOFGX-XERWWOBWSA-N. The full InChI is InChI=1S/C33H34O15/c34-14-19-13-20(35)11-12-21(19)45-33-28(40)29(25(37)23(47-33)16-44-31(42)18-9-5-2-6-10-18)48-32-27(39)26(38)24(36)22(46-32)15-43-30(41)17-7-3-1-4-8-17/h1-14,22-29,32-33,35-40H,15-16H2/t22-,23-,24-,25-,26+,27-,28-,29+,32+,33-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 670.62 g/mol, XLogP of -0.06, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-(benzoyloxymethyl)-6-(2-formyl-4-hydroxyphenoxy)-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 57409245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).