[(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H33F3O4 — CID 11166940

IUPAC[(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)CC/C=C(/C)CO)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H33F3O4/c1-17(16-29)9-8-13-22(2)19-12-14-23(22,3)20(15-19)32-21(30)24(31-4,25(26,27)28)18-10-6-5-7-11-18/h5-7,9-11,19-20,29H,8,12-16H2,1-4H3/b17-9-/t19-,20+,22?,23+,24-/m0/s1
InChIKeyHHUPHNUGONMOGQ-OHHKBXKDSA-N
MW454.53 g/mol
LogP5.55
Rot. Bonds8

About [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11166940) has the molecular formula C25H33F3O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11166940
Molecular FormulaC25H33F3O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name[(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)CC/C=C(/C)CO)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H33F3O4/c1-17(16-29)9-8-13-22(2)19-12-14-23(22,3)20(15-19)32-21(30)24(31-4,25(26,27)28)18-10-6-5-7-11-18/h5-7,9-11,19-20,29H,8,12-16H2,1-4H3/b17-9-/t19-,20+,22?,23+,24-/m0/s1
InChIKeyHHUPHNUGONMOGQ-OHHKBXKDSA-N
XLogP5.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11166940) is [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)CC/C=C(/C)CO)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is HHUPHNUGONMOGQ-OHHKBXKDSA-N. The full InChI is InChI=1S/C25H33F3O4/c1-17(16-29)9-8-13-22(2)19-12-14-23(22,3)20(15-19)32-21(30)24(31-4,25(26,27)28)18-10-6-5-7-11-18/h5-7,9-11,19-20,29H,8,12-16H2,1-4H3/b17-9-/t19-,20+,22?,23+,24-/m0/s1.
What are the key properties of [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 454.53 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11166940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).