4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

C18H18O6 — CID 162904235

IUPAC4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
SMILESOCC=Cc1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/t17-,18-/m0/s1
InChIKeyNKYXNCKZTCGVJJ-ROUUACIJSA-N
MW330.34 g/mol
LogP1.98
Rot. Bonds4

About 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol

4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol (PubChem CID 162904235) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
PubChem CID162904235
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
SMILESOCC=Cc1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/t17-,18-/m0/s1
InChIKeyNKYXNCKZTCGVJJ-ROUUACIJSA-N
XLogP1.98
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol (CID 162904235) is 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol is OCC=Cc1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2.
What is the InChIKey of 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol?
The InChIKey is NKYXNCKZTCGVJJ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/t17-,18-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol?
4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol has a molecular weight of 330.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 162904235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).