(2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate

C21H20O6 — CID 123887226

IUPAC(2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate
SMILESCC1(C)Oc2ccc(OC(=O)C=CC=Cc3ccc(O)c(CO)c3)cc2O1
InChIInChI=1S/C21H20O6/c1-21(2)26-18-10-8-16(12-19(18)27-21)25-20(24)6-4-3-5-14-7-9-17(23)15(11-14)13-22/h3-12,22-23H,13H2,1-2H3
InChIKeyXNHVWYPAAOENRA-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.57
Rot. Bonds5

About (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate

(2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate (PubChem CID 123887226) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate
PubChem CID123887226
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate
SMILESCC1(C)Oc2ccc(OC(=O)C=CC=Cc3ccc(O)c(CO)c3)cc2O1
InChIInChI=1S/C21H20O6/c1-21(2)26-18-10-8-16(12-19(18)27-21)25-20(24)6-4-3-5-14-7-9-17(23)15(11-14)13-22/h3-12,22-23H,13H2,1-2H3
InChIKeyXNHVWYPAAOENRA-UHFFFAOYSA-N
XLogP3.57
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.57
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'}, {'alert_name': 'polyene', '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-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553
(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one
CID 130295541
5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 6439876
5-[(E)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethenyl]benzene-1,3-diol
CID 121295383
methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 152502233
methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
[3-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 122497079
(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate
CID 159395037
2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 88924123
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 158866667

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate?
The IUPAC name of (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate (CID 123887226) is (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate.
What is the SMILES notation for (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate?
The canonical SMILES for (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate is CC1(C)Oc2ccc(OC(=O)C=CC=Cc3ccc(O)c(CO)c3)cc2O1.
What is the InChIKey of (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate?
The InChIKey is XNHVWYPAAOENRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-21(2)26-18-10-8-16(12-19(18)27-21)25-20(24)6-4-3-5-14-7-9-17(23)15(11-14)13-22/h3-12,22-23H,13H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate?
(2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate has a molecular weight of 368.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 123887226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).