2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate

C18H16O6 — CID 70332544

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(CO)c1)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16O6/c19-11-13-9-12(1-4-15(13)20)2-6-18(21)24-14-3-5-16-17(10-14)23-8-7-22-16/h1-6,9-10,19-20H,7-8,11H2/b6-2+
InChIKeyFFSIJJKFEGHTGI-QHHAFSJGSA-N
MW328.32 g/mol
LogP2.27
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate

2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 70332544) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
PubChem CID70332544
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(CO)c1)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16O6/c19-11-13-9-12(1-4-15(13)20)2-6-18(21)24-14-3-5-16-17(10-14)23-8-7-22-16/h1-6,9-10,19-20H,7-8,11H2/b6-2+
InChIKeyFFSIJJKFEGHTGI-QHHAFSJGSA-N
XLogP2.27
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553
(2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate
CID 123887226
1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8899072
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623889
naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 19167121
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
methyl (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoate
CID 14730824

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate (CID 70332544) is 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(O)c(CO)c1)Oc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
The InChIKey is FFSIJJKFEGHTGI-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H16O6/c19-11-13-9-12(1-4-15(13)20)2-6-18(21)24-14-3-5-16-17(10-14)23-8-7-22-16/h1-6,9-10,19-20H,7-8,11H2/b6-2+.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate?
2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 328.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 70332544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).