2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid

C9H8O4 — CID 131115198

IUPAC2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid
SMILESO=C(O)COC1=C[C@H]2C=CC(=O)[C@H]12
InChIInChI=1S/C9H8O4/c10-6-2-1-5-3-7(9(5)6)13-4-8(11)12/h1-3,5,9H,4H2,(H,11,12)/t5-,9-/m1/s1
InChIKeyGXXLSABLAWQKLD-MLUIRONXSA-N
MW180.16 g/mol
LogP0.36
Rot. Bonds3

About 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid

2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid (PubChem CID 131115198) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid
PubChem CID131115198
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid
SMILESO=C(O)COC1=C[C@H]2C=CC(=O)[C@H]12
InChIInChI=1S/C9H8O4/c10-6-2-1-5-3-7(9(5)6)13-4-8(11)12/h1-3,5,9H,4H2,(H,11,12)/t5-,9-/m1/s1
InChIKeyGXXLSABLAWQKLD-MLUIRONXSA-N
XLogP0.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[(4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl)oxy]acetate
CID 11229320
2-[(4-Oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl)oxy]acetic acid
CID 129994823

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid?
The IUPAC name of 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid (CID 131115198) is 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid is O=C(O)COC1=C[C@H]2C=CC(=O)[C@H]12.
What is the InChIKey of 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid?
The InChIKey is GXXLSABLAWQKLD-MLUIRONXSA-N. The full InChI is InChI=1S/C9H8O4/c10-6-2-1-5-3-7(9(5)6)13-4-8(11)12/h1-3,5,9H,4H2,(H,11,12)/t5-,9-/m1/s1.
What are the key properties of 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid?
2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid has a molecular weight of 180.16 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl]oxy]acetic acid is sourced from PubChem (CID 131115198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).