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

C27H26O9 — CID 73087047

IUPAC4-[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
SMILESOCC=Cc1ccc2c(c1)OC(c1ccc3c(c1)OC(CO)C(c1ccc(O)c(O)c1)O3)C(CO)O2
InChIInChI=1S/C27H26O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-8,10-12,24-32H,9,13-14H2
InChIKeyVFRNUFCAUUHPDI-UHFFFAOYSA-N
MW494.50 g/mol
LogP2.85
Rot. Bonds6

About 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

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 (PubChem CID 73087047) has the molecular formula C27H26O9 and a molecular weight of 494.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID73087047
Molecular FormulaC27H26O9
Molecular Weight494.50 g/mol
Exact Mass494.16
IUPAC Name4-[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
SMILESOCC=Cc1ccc2c(c1)OC(c1ccc3c(c1)OC(CO)C(c1ccc(O)c(O)c1)O3)C(CO)O2
InChIInChI=1S/C27H26O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-8,10-12,24-32H,9,13-14H2
InChIKeyVFRNUFCAUUHPDI-UHFFFAOYSA-N
XLogP2.85
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[(2S,3S)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol
CID 76853576
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
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,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
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-[2-[(2R,3R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
CID 162889098
2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
CID 162889100
(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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCC=Cc1ccc2c(c1)OC(c1ccc3c(c1)OC(CO)C(c1ccc(O)c(O)c1)O3)C(CO)O2.
What is the InChIKey of 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?
The InChIKey is VFRNUFCAUUHPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-8,10-12,24-32H,9,13-14H2.
What are the key properties of 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?
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 has a molecular weight of 494.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73087047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).