4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C10H12O6 — CID 141167035

IUPAC4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCOC1=C(OC)C2(OC)OC2(C(=O)O)C=C1
InChIInChI=1S/C10H12O6/c1-13-6-4-5-9(8(11)12)10(15-3,16-9)7(6)14-2/h4-5H,1-3H3,(H,11,12)
InChIKeyIMOJWFUSSBJMBU-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.26
Rot. Bonds4

About 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141167035) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141167035
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCOC1=C(OC)C2(OC)OC2(C(=O)O)C=C1
InChIInChI=1S/C10H12O6/c1-13-6-4-5-9(8(11)12)10(15-3,16-9)7(6)14-2/h4-5H,1-3H3,(H,11,12)
InChIKeyIMOJWFUSSBJMBU-UHFFFAOYSA-N
XLogP0.26
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
1,5,6-Trimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 21477859
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
1,4,5-Tripropoxycyclohexa-2,4-diene-1-carboxylic acid
CID 140116847
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
4-Ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141121386
3,6-Dihydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141165627
6-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141242587
6aH-oxireno[2,3-g][1,3]benzodioxole-5a-carboxylic acid
CID 141399872

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141167035) is 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is COC1=C(OC)C2(OC)OC2(C(=O)O)C=C1.
What is the InChIKey of 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is IMOJWFUSSBJMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-13-6-4-5-9(8(11)12)10(15-3,16-9)7(6)14-2/h4-5H,1-3H3,(H,11,12).
What are the key properties of 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 228.20 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141167035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).