(Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C26H35FO4 — CID 10477807

IUPAC(Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)COc3ccc(F)cc3)[C@@H]1C2
InChIInChI=1S/C26H35FO4/c1-26(2)19-15-18(7-5-3-4-6-8-25(29)30)23(24(26)16-19)14-11-21(28)17-31-22-12-9-20(27)10-13-22/h3,5,9-14,18-19,21,23-24,28H,4,6-8,15-17H2,1-2H3,(H,29,30)/b5-3-,14-11+/t18-,19-,21+,23+,24-/m0/s1
InChIKeyYKQHIQPBQRIGTE-JAOXJEAYSA-N
MW430.56 g/mol
LogP5.62
Rot. Bonds11

About (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 10477807) has the molecular formula C26H35FO4 and a molecular weight of 430.56 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID10477807
Molecular FormulaC26H35FO4
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name(Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)COc3ccc(F)cc3)[C@@H]1C2
InChIInChI=1S/C26H35FO4/c1-26(2)19-15-18(7-5-3-4-6-8-25(29)30)23(24(26)16-19)14-11-21(28)17-31-22-12-9-20(27)10-13-22/h3,5,9-14,18-19,21,23-24,28H,4,6-8,15-17H2,1-2H3,(H,29,30)/b5-3-,14-11+/t18-,19-,21+,23+,24-/m0/s1
InChIKeyYKQHIQPBQRIGTE-JAOXJEAYSA-N
XLogP5.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

(E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 57339534
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 57096829
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58806886
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 6436637
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 124780932

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 10477807) is (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)COc3ccc(F)cc3)[C@@H]1C2.
What is the InChIKey of (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is YKQHIQPBQRIGTE-JAOXJEAYSA-N. The full InChI is InChI=1S/C26H35FO4/c1-26(2)19-15-18(7-5-3-4-6-8-25(29)30)23(24(26)16-19)14-11-21(28)17-31-22-12-9-20(27)10-13-22/h3,5,9-14,18-19,21,23-24,28H,4,6-8,15-17H2,1-2H3,(H,29,30)/b5-3-,14-11+/t18-,19-,21+,23+,24-/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 430.56 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 10477807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).