4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C8H8O5 — CID 176906376

IUPAC4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCOC1=C(O)C=CC2(C(=O)O)OC12
InChIInChI=1S/C8H8O5/c1-12-5-4(9)2-3-8(7(10)11)6(5)13-8/h2-3,6,9H,1H3,(H,10,11)
InChIKeyPGHWMDHLIDJMAQ-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.19
Rot. Bonds2

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

4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 176906376) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID176906376
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCOC1=C(O)C=CC2(C(=O)O)OC12
InChIInChI=1S/C8H8O5/c1-12-5-4(9)2-3-8(7(10)11)6(5)13-8/h2-3,6,9H,1H3,(H,10,11)
InChIKeyPGHWMDHLIDJMAQ-UHFFFAOYSA-N
XLogP0.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

m-Dimethoxy-benzoesaure
CID 70448389
1,2,3-Trimethoxyphthalic acid
CID 129820491
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266
1,5,6-Trimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 21477859
4-Ethoxy-2-methoxycyclohexa-1,5-diene-1,4-dicarboxylic acid;hydrochloride
CID 67314902
1,6-Dimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 67625782
Ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 67768611
1,4-Dihydroxy-5,6-dimethoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 69983535
tert-butyl 2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyacetate
CID 70670538
8-methoxy-4a-methyl-3,8a-dihydro-2H-1,4-benzodioxine-3-carboxylic acid
CID 70997775
1,6-Dimethoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 71279376
3,4,5-Trihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 87305809

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 176906376) is 4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is COC1=C(O)C=CC2(C(=O)O)OC12.
What is the InChIKey of 4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is PGHWMDHLIDJMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-12-5-4(9)2-3-8(7(10)11)6(5)13-8/h2-3,6,9H,1H3,(H,10,11).
What are the key properties of 4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 176906376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).