3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid

C14H18O7 — CID 46219982

IUPAC3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid
SMILESCC1(C(=O)O)CCC2(O1)C(=O)C1(C)OC1(C)C(=O)C2(C)O
InChIInChI=1S/C14H18O7/c1-10(9(17)18)5-6-14(20-10)8(16)13(4)12(3,21-13)7(15)11(14,2)19/h19H,5-6H2,1-4H3,(H,17,18)
InChIKeyFMZZPAFBLCCJKB-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.17
Rot. Bonds1

About 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid

3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid (PubChem CID 46219982) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid
PubChem CID46219982
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid
SMILESCC1(C(=O)O)CCC2(O1)C(=O)C1(C)OC1(C)C(=O)C2(C)O
InChIInChI=1S/C14H18O7/c1-10(9(17)18)5-6-14(20-10)8(16)13(4)12(3,21-13)7(15)11(14,2)19/h19H,5-6H2,1-4H3,(H,17,18)
InChIKeyFMZZPAFBLCCJKB-UHFFFAOYSA-N
XLogP-0.17
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid?
The IUPAC name of 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid (CID 46219982) is 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid?
The canonical SMILES for 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid is CC1(C(=O)O)CCC2(O1)C(=O)C1(C)OC1(C)C(=O)C2(C)O.
What is the InChIKey of 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid?
The InChIKey is FMZZPAFBLCCJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-10(9(17)18)5-6-14(20-10)8(16)13(4)12(3,21-13)7(15)11(14,2)19/h19H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid?
3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,2',3,6-tetramethyl-2,5-dioxospiro[7-oxabicyclo[4.1.0]heptane-4,5'-oxolane]-2'-carboxylic acid is sourced from PubChem (CID 46219982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).