trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C25H24ClF3O2 — CID 70511606

IUPACtrans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(F)C(F)(F)Cl)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2
InChIInChI=1S/C25H24ClF3O2/c1-24(2)20(13-21(27)25(26,28)29)22(24)23(30)31-14-16-9-6-12-19-17-10-4-3-7-15(17)8-5-11-18(16)19/h3-4,6-7,9-10,12-13,20,22H,5,8,11,14H2,1-2H3/t20-,22-/m1/s1
InChIKeyMCOJHTBACNOKHJ-IFMALSPDSA-N
MW448.91 g/mol
LogP6.84
Rot. Bonds5

About trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70511606) has the molecular formula C25H24ClF3O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70511606
Molecular FormulaC25H24ClF3O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Nametrans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(F)C(F)(F)Cl)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2
InChIInChI=1S/C25H24ClF3O2/c1-24(2)20(13-21(27)25(26,28)29)22(24)23(30)31-14-16-9-6-12-19-17-10-4-3-7-15(17)8-5-11-18(16)19/h3-4,6-7,9-10,12-13,20,22H,5,8,11,14H2,1-2H3/t20-,22-/m1/s1
InChIKeyMCOJHTBACNOKHJ-IFMALSPDSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 70511606) is trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(F)C(F)(F)Cl)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2.
What is the InChIKey of trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MCOJHTBACNOKHJ-IFMALSPDSA-N. The full InChI is InChI=1S/C25H24ClF3O2/c1-24(2)20(13-21(27)25(26,28)29)22(24)23(30)31-14-16-9-6-12-19-17-10-4-3-7-15(17)8-5-11-18(16)19/h3-4,6-7,9-10,12-13,20,22H,5,8,11,14H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 448.91 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1S,3S)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70511606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).