3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C7H6O5 — CID 141165627

IUPAC3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=C(O)C=CC1(O)O2
InChIInChI=1S/C7H6O5/c8-4-1-2-7(11)6(3-4,12-7)5(9)10/h1-3,8,11H,(H,9,10)
InChIKeyBCEXMPGAYSVCAW-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.46
Rot. Bonds1

About 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141165627) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141165627
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=C(O)C=CC1(O)O2
InChIInChI=1S/C7H6O5/c8-4-1-2-7(11)6(3-4,12-7)5(9)10/h1-3,8,11H,(H,9,10)
InChIKeyBCEXMPGAYSVCAW-UHFFFAOYSA-N
XLogP-0.46
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Salicylic acid oxide
CID 129827240
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266
6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12488877
3,4,5-Trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 87305809
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid;dihydrate
CID 140116736
6-Hydroxy-1,4,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 140152747
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylic acid
CID 140970542
6-Iodooxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141038282
4-Hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141109529
4-Ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141121386
4,5,6-Trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141167035
6-Iodo-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141177164

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141165627) is 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=C(O)C=CC1(O)O2.
What is the InChIKey of 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is BCEXMPGAYSVCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-4-1-2-7(11)6(3-4,12-7)5(9)10/h1-3,8,11H,(H,9,10).
What are the key properties of 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of -0.46, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141165627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).