(1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol

C20H24O7 — CID 163186473

IUPAC(1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol
SMILESCOc1cc(/C=C/CO)cc(O[C@@H](CO)[C@@H](O)c2cc(O)cc(OC)c2)c1
InChIInChI=1S/C20H24O7/c1-25-16-6-13(4-3-5-21)7-18(11-16)27-19(12-22)20(24)14-8-15(23)10-17(9-14)26-2/h3-4,6-11,19-24H,5,12H2,1-2H3/b4-3+/t19-,20-/m0/s1
InChIKeyGYXDKNGFRIBYPX-LOKQZNEXSA-N
MW376.41 g/mol
LogP1.89
Rot. Bonds9

About (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol

(1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol (PubChem CID 163186473) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol
PubChem CID163186473
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol
SMILESCOc1cc(/C=C/CO)cc(O[C@@H](CO)[C@@H](O)c2cc(O)cc(OC)c2)c1
InChIInChI=1S/C20H24O7/c1-25-16-6-13(4-3-5-21)7-18(11-16)27-19(12-22)20(24)14-8-15(23)10-17(9-14)26-2/h3-4,6-11,19-24H,5,12H2,1-2H3/b4-3+/t19-,20-/m0/s1
InChIKeyGYXDKNGFRIBYPX-LOKQZNEXSA-N
XLogP1.89
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol?
The IUPAC name of (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol (CID 163186473) is (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol.
What is the SMILES notation for (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol?
The canonical SMILES for (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol is COc1cc(/C=C/CO)cc(O[C@@H](CO)[C@@H](O)c2cc(O)cc(OC)c2)c1.
What is the InChIKey of (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol?
The InChIKey is GYXDKNGFRIBYPX-LOKQZNEXSA-N. The full InChI is InChI=1S/C20H24O7/c1-25-16-6-13(4-3-5-21)7-18(11-16)27-19(12-22)20(24)14-8-15(23)10-17(9-14)26-2/h3-4,6-11,19-24H,5,12H2,1-2H3/b4-3+/t19-,20-/m0/s1.
What are the key properties of (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol?
(1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol has a molecular weight of 376.41 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3-hydroxy-5-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol is sourced from PubChem (CID 163186473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).