2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid

C14H14O6 — CID 23077243

IUPAC2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)OCCOC12C1=CC=C2C=C1
InChIInChI=1S/C14H14O6/c15-11(16)7-13(8-12(17)18)14(20-6-5-19-13)9-1-2-10(14)4-3-9/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyYIEWTPZDTREZBG-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.90
Rot. Bonds4

About 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid

2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid (PubChem CID 23077243) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid
PubChem CID23077243
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)OCCOC12C1=CC=C2C=C1
InChIInChI=1S/C14H14O6/c15-11(16)7-13(8-12(17)18)14(20-6-5-19-13)9-1-2-10(14)4-3-9/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyYIEWTPZDTREZBG-UHFFFAOYSA-N
XLogP0.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic 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 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid?
The IUPAC name of 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid (CID 23077243) is 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid?
The canonical SMILES for 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid is O=C(O)CC1(CC(=O)O)OCCOC12C1=CC=C2C=C1.
What is the InChIKey of 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid?
The InChIKey is YIEWTPZDTREZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c15-11(16)7-13(8-12(17)18)14(20-6-5-19-13)9-1-2-10(14)4-3-9/h1-4H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid?
2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid has a molecular weight of 278.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)spiro[1,4-dioxane-3,7'-bicyclo[2.2.1]hepta-1,3,5-triene]-2-yl]acetic acid is sourced from PubChem (CID 23077243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).