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

C25H29FO4 — CID 11373296

IUPAC[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate
SMILESCC1(C)[C@@H]2C[C@@H](OC(=O)[C@](C)(F)c3ccc(Oc4ccccc4)cc3)[C@](C)(O)C[C@@H]21
InChIInChI=1S/C25H29FO4/c1-23(2)19-14-21(24(3,28)15-20(19)23)30-22(27)25(4,26)16-10-12-18(13-11-16)29-17-8-6-5-7-9-17/h5-13,19-21,28H,14-15H2,1-4H3/t19-,20+,21-,24-,25-/m1/s1
InChIKeyQAFMOHVXITVULE-CQSZGSHISA-N
MW412.50 g/mol
LogP5.39
Rot. Bonds5

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

[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate (PubChem CID 11373296) has the molecular formula C25H29FO4 and a molecular weight of 412.50 g/mol. Its IUPAC name is [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate
PubChem CID11373296
Molecular FormulaC25H29FO4
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate
SMILESCC1(C)[C@@H]2C[C@@H](OC(=O)[C@](C)(F)c3ccc(Oc4ccccc4)cc3)[C@](C)(O)C[C@@H]21
InChIInChI=1S/C25H29FO4/c1-23(2)19-14-21(24(3,28)15-20(19)23)30-22(27)25(4,26)16-10-12-18(13-11-16)29-17-8-6-5-7-9-17/h5-13,19-21,28H,14-15H2,1-4H3/t19-,20+,21-,24-,25-/m1/s1
InChIKeyQAFMOHVXITVULE-CQSZGSHISA-N
XLogP5.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate
CID 129437617
[(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate
CID 98131304
[(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate
CID 98131303
(1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate
CID 56694906
1,1,1-trifluoro-2-(4-phenoxyphenyl)propan-2-ol
CID 13463093
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane
CID 171475300
4-tert-butyl-N'-(4-phenoxybenzoyl)benzohydrazide
CID 7980024
bis(4-phenoxyphenyl)iodanium;1,1,1-trifluoroethane
CID 163937368
[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 167531844
phenoxybenzene;propane-2,2-diol
CID 174556232

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] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate?
The IUPAC name of [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate (CID 11373296) is [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate.
What is the SMILES notation for [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate?
The canonical SMILES for [(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate is CC1(C)[C@@H]2C[C@@H](OC(=O)[C@](C)(F)c3ccc(Oc4ccccc4)cc3)[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] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate?
The InChIKey is QAFMOHVXITVULE-CQSZGSHISA-N. The full InChI is InChI=1S/C25H29FO4/c1-23(2)19-14-21(24(3,28)15-20(19)23)30-22(27)25(4,26)16-10-12-18(13-11-16)29-17-8-6-5-7-9-17/h5-13,19-21,28H,14-15H2,1-4H3/t19-,20+,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] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate?
[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate has a molecular weight of 412.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate is sourced from PubChem (CID 11373296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).