[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate

C25H28F2O3 — CID 11475507

IUPAC[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC1(C)[C@@H]2C[C@@H](OC(=O)[C@@](C)(F)c3ccc(-c4ccccc4)c(F)c3)[C@](C)(O)C[C@@H]21
InChIInChI=1S/C25H28F2O3/c1-23(2)18-13-21(24(3,29)14-19(18)23)30-22(28)25(4,27)16-10-11-17(20(26)12-16)15-8-6-5-7-9-15/h5-12,18-19,21,29H,13-14H2,1-4H3/t18-,19+,21-,24-,25+/m1/s1
InChIKeyHLZXDEKNXUSYJE-LSJOYWLWSA-N
MW414.49 g/mol
LogP5.41
Rot. Bonds4

About [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate

[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 11475507) has the molecular formula C25H28F2O3 and a molecular weight of 414.49 g/mol. Its IUPAC name is [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID11475507
Molecular FormulaC25H28F2O3
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC1(C)[C@@H]2C[C@@H](OC(=O)[C@@](C)(F)c3ccc(-c4ccccc4)c(F)c3)[C@](C)(O)C[C@@H]21
InChIInChI=1S/C25H28F2O3/c1-23(2)18-13-21(24(3,29)14-19(18)23)30-22(28)25(4,27)16-10-11-17(20(26)12-16)15-8-6-5-7-9-15/h5-12,18-19,21,29H,13-14H2,1-4H3/t18-,19+,21-,24-,25+/m1/s1
InChIKeyHLZXDEKNXUSYJE-LSJOYWLWSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate 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 [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate (CID 11475507) is [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate is CC1(C)[C@@H]2C[C@@H](OC(=O)[C@@](C)(F)c3ccc(-c4ccccc4)c(F)c3)[C@](C)(O)C[C@@H]21.
What is the InChIKey of [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is HLZXDEKNXUSYJE-LSJOYWLWSA-N. The full InChI is InChI=1S/C25H28F2O3/c1-23(2)18-13-21(24(3,29)14-19(18)23)30-22(28)25(4,27)16-10-11-17(20(26)12-16)15-8-6-5-7-9-15/h5-12,18-19,21,29H,13-14H2,1-4H3/t18-,19+,21-,24-,25+/m1/s1.
What are the key properties of [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate?
[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 414.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 11475507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).