2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid

C24H36O6 — CID 139059391

IUPAC2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2CC(=O)O.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2CC(=O)O
InChIInChI=1S/2C12H18O3/c2*1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h2*7-8H,4-6H2,1-3H3,(H,13,14)/t2*7-,8+,12-/m00/s1
InChIKeyLYQWZTSVUFFLMT-OSXCZCBYSA-N
MW420.55 g/mol
LogP4.20
Rot. Bonds4

About 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid

2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 139059391) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID139059391
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2CC(=O)O.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2CC(=O)O
InChIInChI=1S/2C12H18O3/c2*1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h2*7-8H,4-6H2,1-3H3,(H,13,14)/t2*7-,8+,12-/m00/s1
InChIKeyLYQWZTSVUFFLMT-OSXCZCBYSA-N
XLogP4.20
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid (CID 139059391) is 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2CC(=O)O.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is LYQWZTSVUFFLMT-OSXCZCBYSA-N. The full InChI is InChI=1S/2C12H18O3/c2*1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h2*7-8H,4-6H2,1-3H3,(H,13,14)/t2*7-,8+,12-/m00/s1.
What are the key properties of 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid?
2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 420.55 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 139059391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).