[(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C27H35F3O5 — CID 57247117

IUPAC[(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@H]1CC=C[C@@H]1CCC=CCCCOC1CCCCO1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H35F3O5/c1-32-26(27(28,29)30,22-15-7-5-8-16-22)25(31)35-23-17-12-14-21(23)13-6-3-2-4-10-19-33-24-18-9-11-20-34-24/h2-3,5,7-8,12,14-16,21,23-24H,4,6,9-11,13,17-20H2,1H3/t21-,23-,24?,26?/m0/s1
InChIKeyXHIJBDFSTAZLRX-KNXWDZBOSA-N
MW496.57 g/mol
LogP6.24
Rot. Bonds12

About [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 57247117) has the molecular formula C27H35F3O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID57247117
Molecular FormulaC27H35F3O5
Molecular Weight496.57 g/mol
Exact Mass496.24
IUPAC Name[(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@H]1CC=C[C@@H]1CCC=CCCCOC1CCCCO1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H35F3O5/c1-32-26(27(28,29)30,22-15-7-5-8-16-22)25(31)35-23-17-12-14-21(23)13-6-3-2-4-10-19-33-24-18-9-11-20-34-24/h2-3,5,7-8,12,14-16,21,23-24H,4,6,9-11,13,17-20H2,1H3/t21-,23-,24?,26?/m0/s1
InChIKeyXHIJBDFSTAZLRX-KNXWDZBOSA-N
XLogP6.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637940
[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637867
2-[(1S,2R)-2-hydroxycyclopent-3-en-1-yl]ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102424576
2-[(E)-5-iodopent-4-enoxy]oxane
CID 11140994
[(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11308953
2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane
CID 56927136
2-[(Z)-11-diphenylphosphorylundec-7-enoxy]oxane
CID 12790960
2-[(4Z,7Z)-deca-4,7-dienoxy]oxane
CID 10966579
2-[(Z)-7-diphenylphosphorylhept-3-enoxy]oxane
CID 70565788
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
2-(3-trityloxypropoxy)oxane
CID 101461782
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 57247117) is [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)O[C@H]1CC=C[C@@H]1CCC=CCCCOC1CCCCO1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is XHIJBDFSTAZLRX-KNXWDZBOSA-N. The full InChI is InChI=1S/C27H35F3O5/c1-32-26(27(28,29)30,22-15-7-5-8-16-22)25(31)35-23-17-12-14-21(23)13-6-3-2-4-10-19-33-24-18-9-11-20-34-24/h2-3,5,7-8,12,14-16,21,23-24H,4,6,9-11,13,17-20H2,1H3/t21-,23-,24?,26?/m0/s1.
What are the key properties of [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 496.57 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[7-(oxan-2-yloxy)hept-3-enyl]cyclopent-3-en-1-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 57247117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).