[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate

C23H28O12 — CID 131750182

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate
SMILESCOc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1OC(=O)/C=C/c1ccccc1.O.O
InChIInChI=1S/C23H24O10.2H2O/c1-30-16-11-14(22(29)33-23-21(28)20(27)19(26)17(12-24)32-23)8-9-15(16)31-18(25)10-7-13-5-3-2-4-6-13;;/h2-11,17,19-21,23-24,26-28H,12H2,1H3;2*1H2/b10-7+;;/t17-,19-,20+,21-,23+;;/m1../s1
InChIKeyXSIQHIDJSCQWBB-QHJBZRDQSA-N
MW496.47 g/mol
LogP-1.38
Rot. Bonds7

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate (PubChem CID 131750182) has the molecular formula C23H28O12 and a molecular weight of 496.47 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate
PubChem CID131750182
Molecular FormulaC23H28O12
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate
SMILESCOc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1OC(=O)/C=C/c1ccccc1.O.O
InChIInChI=1S/C23H24O10.2H2O/c1-30-16-11-14(22(29)33-23-21(28)20(27)19(26)17(12-24)32-23)8-9-15(16)31-18(25)10-7-13-5-3-2-4-6-13;;/h2-11,17,19-21,23-24,26-28H,12H2,1H3;2*1H2/b10-7+;;/t17-,19-,20+,21-,23+;;/m1../s1
InChIKeyXSIQHIDJSCQWBB-QHJBZRDQSA-N
XLogP-1.38
TPSA214.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate (CID 131750182) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate is COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1OC(=O)/C=C/c1ccccc1.O.O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate?
The InChIKey is XSIQHIDJSCQWBB-QHJBZRDQSA-N. The full InChI is InChI=1S/C23H24O10.2H2O/c1-30-16-11-14(22(29)33-23-21(28)20(27)19(26)17(12-24)32-23)8-9-15(16)31-18(25)10-7-13-5-3-2-4-6-13;;/h2-11,17,19-21,23-24,26-28H,12H2,1H3;2*1H2/b10-7+;;/t17-,19-,20+,21-,23+;;/m1../s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate has a molecular weight of 496.47 g/mol, XLogP of -1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate;dihydrate is sourced from PubChem (CID 131750182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).