(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene

C31H36F10O — CID 90392783

IUPAC(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C(/C=C(/F)[C@H](C(C)F)C(F)(F)OC1=C[C@H](F)C(C(F)(F)F)C(F)=C1)[C@H]1CC[C@@H](C(=C)/C=C\[C@@H](CC)CCC)C=C1F
InChIInChI=1S/C31H36F10O/c1-6-8-20(7-2)10-9-17(3)21-11-12-23(24(33)14-21)18(4)13-25(34)28(19(5)32)31(40,41)42-22-15-26(35)29(27(36)16-22)30(37,38)39/h9-10,13-16,19-21,23,26,28-29H,3-4,6-8,11-12H2,1-2,5H3/b10-9-,25-13+/t19?,20-,21+,23+,26-,28-,29?/m0/s1
InChIKeyVYLLZLDKBJXPOO-NIUDHIPASA-N
MW614.61 g/mol
LogP11.07
Rot. Bonds13

About (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene

(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 90392783) has the molecular formula C31H36F10O and a molecular weight of 614.61 g/mol. Its IUPAC name is (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID90392783
Molecular FormulaC31H36F10O
Molecular Weight614.61 g/mol
Exact Mass614.26
IUPAC Name(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C(/C=C(/F)[C@H](C(C)F)C(F)(F)OC1=C[C@H](F)C(C(F)(F)F)C(F)=C1)[C@H]1CC[C@@H](C(=C)/C=C\[C@@H](CC)CCC)C=C1F
InChIInChI=1S/C31H36F10O/c1-6-8-20(7-2)10-9-17(3)21-11-12-23(24(33)14-21)18(4)13-25(34)28(19(5)32)31(40,41)42-22-15-26(35)29(27(36)16-22)30(37,38)39/h9-10,13-16,19-21,23,26,28-29H,3-4,6-8,11-12H2,1-2,5H3/b10-9-,25-13+/t19?,20-,21+,23+,26-,28-,29?/m0/s1
InChIKeyVYLLZLDKBJXPOO-NIUDHIPASA-N
XLogP11.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 90392783) is (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene is C=C(/C=C(/F)[C@H](C(C)F)C(F)(F)OC1=C[C@H](F)C(C(F)(F)F)C(F)=C1)[C@H]1CC[C@@H](C(=C)/C=C\[C@@H](CC)CCC)C=C1F.
What is the InChIKey of (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is VYLLZLDKBJXPOO-NIUDHIPASA-N. The full InChI is InChI=1S/C31H36F10O/c1-6-8-20(7-2)10-9-17(3)21-11-12-23(24(33)14-21)18(4)13-25(34)28(19(5)32)31(40,41)42-22-15-26(35)29(27(36)16-22)30(37,38)39/h9-10,13-16,19-21,23,26,28-29H,3-4,6-8,11-12H2,1-2,5H3/b10-9-,25-13+/t19?,20-,21+,23+,26-,28-,29?/m0/s1.
What are the key properties of (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene?
(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 614.61 g/mol, XLogP of 11.07, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 90392783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).