(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-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

C32H38F10O — CID 90392789

IUPAC(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-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)CCCC)C=C1F
InChIInChI=1S/C32H38F10O/c1-6-8-9-21(7-2)11-10-18(3)22-12-13-24(25(34)15-22)19(4)14-26(35)29(20(5)33)32(41,42)43-23-16-27(36)30(28(37)17-23)31(38,39)40/h10-11,14-17,20-22,24,27,29-30H,3-4,6-9,12-13H2,1-2,5H3/b11-10-,26-14+/t20?,21-,22+,24+,27-,29-,30?/m0/s1
InChIKeyJPUORRGKAKJSLN-RXPCUDAGSA-N
MW628.64 g/mol
LogP11.46
Rot. Bonds14

About (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-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-ethylnona-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 90392789) has the molecular formula C32H38F10O and a molecular weight of 628.64 g/mol. Its IUPAC name is (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-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-ethylnona-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 CID90392789
Molecular FormulaC32H38F10O
Molecular Weight628.64 g/mol
Exact Mass628.28
IUPAC Name(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-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)CCCC)C=C1F
InChIInChI=1S/C32H38F10O/c1-6-8-9-21(7-2)11-10-18(3)22-12-13-24(25(34)15-22)19(4)14-26(35)29(20(5)33)32(41,42)43-23-16-27(36)30(28(37)17-23)31(38,39)40/h10-11,14-17,20-22,24,27,29-30H,3-4,6-9,12-13H2,1-2,5H3/b11-10-,26-14+/t20?,21-,22+,24+,27-,29-,30?/m0/s1
InChIKeyJPUORRGKAKJSLN-RXPCUDAGSA-N
XLogP11.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 511.46
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-ethylnona-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-ethylnona-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-ethylnona-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 90392789) is (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-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-ethylnona-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-ethylnona-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)CCCC)C=C1F.
What is the InChIKey of (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-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 JPUORRGKAKJSLN-RXPCUDAGSA-N. The full InChI is InChI=1S/C32H38F10O/c1-6-8-9-21(7-2)11-10-18(3)22-12-13-24(25(34)15-22)19(4)14-26(35)29(20(5)33)32(41,42)43-23-16-27(36)30(28(37)17-23)31(38,39)40/h10-11,14-17,20-22,24,27,29-30H,3-4,6-9,12-13H2,1-2,5H3/b11-10-,26-14+/t20?,21-,22+,24+,27-,29-,30?/m0/s1.
What are the key properties of (5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-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-ethylnona-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 628.64 g/mol, XLogP of 11.46, 14 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-ethylnona-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 90392789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).