(4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol

C22H31F3O4S — CID 59930514

IUPAC(4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol
SMILESCCCC/C=C\C[C@H]1C(O)CC(O)C1SCC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H31F3O4S/c1-2-3-4-5-6-10-18-19(27)12-20(28)21(18)30-14-16(26)13-29-17-9-7-8-15(11-17)22(23,24)25/h5-9,11,16,18-21,26-28H,2-4,10,12-14H2,1H3/b6-5-/t16?,18-,19?,20?,21?/m0/s1
InChIKeyJOYJLGAISSLBIS-HHQQGFFWSA-N
MW448.55 g/mol
LogP4.43
Rot. Bonds11

About (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol

(4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol (PubChem CID 59930514) has the molecular formula C22H31F3O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol.

Molecular Properties

Compound Name(4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol
PubChem CID59930514
Molecular FormulaC22H31F3O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Name(4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol
SMILESCCCC/C=C\C[C@H]1C(O)CC(O)C1SCC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H31F3O4S/c1-2-3-4-5-6-10-18-19(27)12-20(28)21(18)30-14-16(26)13-29-17-9-7-8-15(11-17)22(23,24)25/h5-9,11,16,18-21,26-28H,2-4,10,12-14H2,1H3/b6-5-/t16?,18-,19?,20?,21?/m0/s1
InChIKeyJOYJLGAISSLBIS-HHQQGFFWSA-N
XLogP4.43
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.43
H-Bond Donors ≤ 53
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

4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oct-2-enylcyclopentane-1,3-diol
CID 123508155
(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6438715
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate
CID 146531073
3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol
CID 90828182
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123773671
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol?
The IUPAC name of (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol (CID 59930514) is (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol.
What is the SMILES notation for (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol?
The canonical SMILES for (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol is CCCC/C=C\C[C@H]1C(O)CC(O)C1SCC(O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol?
The InChIKey is JOYJLGAISSLBIS-HHQQGFFWSA-N. The full InChI is InChI=1S/C22H31F3O4S/c1-2-3-4-5-6-10-18-19(27)12-20(28)21(18)30-14-16(26)13-29-17-9-7-8-15(11-17)22(23,24)25/h5-9,11,16,18-21,26-28H,2-4,10,12-14H2,1H3/b6-5-/t16?,18-,19?,20?,21?/m0/s1.
What are the key properties of (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol?
(4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol has a molecular weight of 448.55 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol is sourced from PubChem (CID 59930514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).