1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate

C17H14O6 — CID 70332553

IUPAC1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(CO)c(O)c1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O6/c18-9-12-3-1-11(7-14(12)19)2-6-17(20)23-13-4-5-15-16(8-13)22-10-21-15/h1-8,18-19H,9-10H2/b6-2+
InChIKeyCMOYKLQMYCIYIL-QHHAFSJGSA-N
MW314.29 g/mol
LogP2.23
Rot. Bonds4

About 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate

1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 70332553) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
PubChem CID70332553
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(CO)c(O)c1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O6/c18-9-12-3-1-11(7-14(12)19)2-6-17(20)23-13-4-5-15-16(8-13)22-10-21-15/h1-8,18-19H,9-10H2/b6-2+
InChIKeyCMOYKLQMYCIYIL-QHHAFSJGSA-N
XLogP2.23
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.23
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

2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332544
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
naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 19167121
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374
1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8766247
(2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate
CID 123887226
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 70691610
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 44820134

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate?
The IUPAC name of 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate (CID 70332553) is 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(CO)c(O)c1)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate?
The InChIKey is CMOYKLQMYCIYIL-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H14O6/c18-9-12-3-1-11(7-14(12)19)2-6-17(20)23-13-4-5-15-16(8-13)22-10-21-15/h1-8,18-19H,9-10H2/b6-2+.
What are the key properties of 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate?
1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 314.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 70332553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).