3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C7H6O6 — CID 87305809

IUPAC3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=C(O)C(O)=C(O)C1O2
InChIInChI=1S/C7H6O6/c8-2-1-7(6(11)12)5(13-7)4(10)3(2)9/h1,5,8-10H,(H,11,12)
InChIKeyBSTMHRDAIMVMSA-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.01
Rot. Bonds1

About 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 87305809) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID87305809
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=C(O)C(O)=C(O)C1O2
InChIInChI=1S/C7H6O6/c8-2-1-7(6(11)12)5(13-7)4(10)3(2)9/h1,5,8-10H,(H,11,12)
InChIKeyBSTMHRDAIMVMSA-UHFFFAOYSA-N
XLogP-0.01
TPSA110.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 87305809) is 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=C(O)C(O)=C(O)C1O2.
What is the InChIKey of 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is BSTMHRDAIMVMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6/c8-2-1-7(6(11)12)5(13-7)4(10)3(2)9/h1,5,8-10H,(H,11,12).
What are the key properties of 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 186.12 g/mol, XLogP of -0.01, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87305809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).