2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid

C9H12O3 — CID 122519108

IUPAC2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid
SMILESC[C@H]1C2C=C[C@@H](O2)[C@H]1CC(=O)O
InChIInChI=1S/C9H12O3/c1-5-6(4-9(10)11)8-3-2-7(5)12-8/h2-3,5-8H,4H2,1H3,(H,10,11)/t5-,6+,7?,8-/m1/s1
InChIKeyUKPCNRBPRIQNPD-JJFBUQMESA-N
MW168.19 g/mol
LogP1.05
Rot. Bonds2

About 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid

2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid (PubChem CID 122519108) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid
PubChem CID122519108
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid
SMILESC[C@H]1C2C=C[C@@H](O2)[C@H]1CC(=O)O
InChIInChI=1S/C9H12O3/c1-5-6(4-9(10)11)8-3-2-7(5)12-8/h2-3,5-8H,4H2,1H3,(H,10,11)/t5-,6+,7?,8-/m1/s1
InChIKeyUKPCNRBPRIQNPD-JJFBUQMESA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid?
The IUPAC name of 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid (CID 122519108) is 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid?
The canonical SMILES for 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid is C[C@H]1C2C=C[C@@H](O2)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid?
The InChIKey is UKPCNRBPRIQNPD-JJFBUQMESA-N. The full InChI is InChI=1S/C9H12O3/c1-5-6(4-9(10)11)8-3-2-7(5)12-8/h2-3,5-8H,4H2,1H3,(H,10,11)/t5-,6+,7?,8-/m1/s1.
What are the key properties of 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid?
2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid has a molecular weight of 168.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid is sourced from PubChem (CID 122519108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).