2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid

C9H8O5 — CID 174393696

IUPAC2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
SMILESCC1=CC=C(C(=O)O)C2OC12C(=O)O
InChIInChI=1S/C9H8O5/c1-4-2-3-5(7(10)11)6-9(4,14-6)8(12)13/h2-3,6H,1H3,(H,10,11)(H,12,13)
InChIKeySOJOVVZVIDXGKU-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.18
Rot. Bonds2

About 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid

2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid (PubChem CID 174393696) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
PubChem CID174393696
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
SMILESCC1=CC=C(C(=O)O)C2OC12C(=O)O
InChIInChI=1S/C9H8O5/c1-4-2-3-5(7(10)11)6-9(4,14-6)8(12)13/h2-3,6H,1H3,(H,10,11)(H,12,13)
InChIKeySOJOVVZVIDXGKU-UHFFFAOYSA-N
XLogP0.18
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(+)-Ambuic Acid
CID 637206
Ambuic Acid
CID 11152290
(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25195250
(E)-4-[(1R,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25207985
(E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25209872
[(1R,5S,6R)-5-hydroxy-6-[(2E,4E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 101921796
(E)-4-[3-[(E)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 22297645
4-[3-Hept-1-enyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 73880685
Yanuthone E
CID 10323855
3-Hydroxy-5-[[2-hydroxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 85110329
(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 139583266
[(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate
CID 139586548

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The IUPAC name of 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid (CID 174393696) is 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid.
What is the SMILES notation for 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The canonical SMILES for 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid is CC1=CC=C(C(=O)O)C2OC12C(=O)O.
What is the InChIKey of 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The InChIKey is SOJOVVZVIDXGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-4-2-3-5(7(10)11)6-9(4,14-6)8(12)13/h2-3,6H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid is sourced from PubChem (CID 174393696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).