(E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid

C15H14O7 — CID 174245390

IUPAC(E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid
SMILESCC1(C)OC(=O)c2c(c(/C=C/C(=O)O)cc3c2OCCO3)O1
InChIInChI=1S/C15H14O7/c1-15(2)21-12-8(3-4-10(16)17)7-9-13(20-6-5-19-9)11(12)14(18)22-15/h3-4,7H,5-6H2,1-2H3,(H,16,17)/b4-3+
InChIKeyQHIWASVYITXALA-ONEGZZNKSA-N
MW306.27 g/mol
LogP1.84
Rot. Bonds2

About (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid

(E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid (PubChem CID 174245390) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid
PubChem CID174245390
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name(E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid
SMILESCC1(C)OC(=O)c2c(c(/C=C/C(=O)O)cc3c2OCCO3)O1
InChIInChI=1S/C15H14O7/c1-15(2)21-12-8(3-4-10(16)17)7-9-13(20-6-5-19-9)11(12)14(18)22-15/h3-4,7H,5-6H2,1-2H3,(H,16,17)/b4-3+
InChIKeyQHIWASVYITXALA-ONEGZZNKSA-N
XLogP1.84
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid (CID 174245390) is (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid is CC1(C)OC(=O)c2c(c(/C=C/C(=O)O)cc3c2OCCO3)O1.
What is the InChIKey of (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid?
The InChIKey is QHIWASVYITXALA-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H14O7/c1-15(2)21-12-8(3-4-10(16)17)7-9-13(20-6-5-19-9)11(12)14(18)22-15/h3-4,7H,5-6H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid?
(E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid has a molecular weight of 306.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8,8-dimethyl-10-oxo-2,3-dihydro-[1,4]dioxino[2,3-f][1,3]benzodioxin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 174245390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).