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

C18H18O6 — CID 76853576

IUPAC4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol
SMILESOC/C=C/c1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O2
InChIInChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m0/s1
InChIKeyPPZYUSOIUGJLFB-QLJMBOKNSA-N
MW330.34 g/mol
LogP1.98
Rot. Bonds4

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

4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol (PubChem CID 76853576) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol
PubChem CID76853576
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol
SMILESOC/C=C/c1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O2
InChIInChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m0/s1
InChIKeyPPZYUSOIUGJLFB-QLJMBOKNSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 162904235
4-[3-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 73087047
3-[(2S,3S)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
CID 163025001
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 163190490
5-[(E)-2-[(2S,3S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol
CID 171353812
(2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 11414547
2-[3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 122204658
5-[(E)-2-[(2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol
CID 11070428
2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
CID 162889100
2-[2-[(2R,3R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
CID 162889098
(E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid
CID 25017443
(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 71524305

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol (CID 76853576) is 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol is OC/C=C/c1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O2.
What is the InChIKey of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol?
The InChIKey is PPZYUSOIUGJLFB-QLJMBOKNSA-N. The full InChI is InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol?
4-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-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)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol is sourced from PubChem (CID 76853576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).