[(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C24H25F3O5 — CID 155931779

IUPAC[(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1CCC2=C1C[C@H]1COCOC13C=CC23C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H25F3O5/c1-21-10-11-22(21)16(13-30-14-31-22)12-17-18(21)8-9-19(17)32-20(28)23(29-2,24(25,26)27)15-6-4-3-5-7-15/h3-7,10-11,16,19H,8-9,12-14H2,1-2H3/t16-,19+,21?,22?,23+/m0/s1
InChIKeyDEUJNUCJMJZCEH-LGFJVTAXSA-N
MW450.45 g/mol
LogP4.43
Rot. Bonds4

About [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 155931779) has the molecular formula C24H25F3O5 and a molecular weight of 450.45 g/mol. Its IUPAC name is [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID155931779
Molecular FormulaC24H25F3O5
Molecular Weight450.45 g/mol
Exact Mass450.17
IUPAC Name[(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1CCC2=C1C[C@H]1COCOC13C=CC23C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H25F3O5/c1-21-10-11-22(21)16(13-30-14-31-22)12-17-18(21)8-9-19(17)32-20(28)23(29-2,24(25,26)27)15-6-4-3-5-7-15/h3-7,10-11,16,19H,8-9,12-14H2,1-2H3/t16-,19+,21?,22?,23+/m0/s1
InChIKeyDEUJNUCJMJZCEH-LGFJVTAXSA-N
XLogP4.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 155931779) is [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H]1CCC2=C1C[C@H]1COCOC13C=CC23C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is DEUJNUCJMJZCEH-LGFJVTAXSA-N. The full InChI is InChI=1S/C24H25F3O5/c1-21-10-11-22(21)16(13-30-14-31-22)12-17-18(21)8-9-19(17)32-20(28)23(29-2,24(25,26)27)15-6-4-3-5-7-15/h3-7,10-11,16,19H,8-9,12-14H2,1-2H3/t16-,19+,21?,22?,23+/m0/s1.
What are the key properties of [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 450.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,11S)-4-methyl-13,15-dioxatetracyclo[9.4.0.01,4.05,9]pentadeca-2,5(9)-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 155931779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).