(E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid

C20H35F2O5P — CID 20672806

IUPAC(E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(O)CCC1C(OP)CC(O)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H35F2O5P/c1-2-3-12-20(21,22)18(24)11-10-15-14(16(23)13-17(15)27-28)8-6-4-5-7-9-19(25)26/h4,6,14-18,23-24H,2-3,5,7-13,28H2,1H3,(H,25,26)/b6-4+
InChIKeyJHWWXVRORMWYKR-GQCTYLIASA-N
MW424.47 g/mol
LogP4.33
Rot. Bonds14

About (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid

(E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid (PubChem CID 20672806) has the molecular formula C20H35F2O5P and a molecular weight of 424.47 g/mol. Its IUPAC name is (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
PubChem CID20672806
Molecular FormulaC20H35F2O5P
Molecular Weight424.47 g/mol
Exact Mass424.22
IUPAC Name(E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(O)CCC1C(OP)CC(O)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H35F2O5P/c1-2-3-12-20(21,22)18(24)11-10-15-14(16(23)13-17(15)27-28)8-6-4-5-7-9-19(25)26/h4,6,14-18,23-24H,2-3,5,7-13,28H2,1H3,(H,25,26)/b6-4+
InChIKeyJHWWXVRORMWYKR-GQCTYLIASA-N
XLogP4.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13,14-Dihydro-PGF2alpha
CID 5283080
(E)-7-[3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]hept-5-enoic acid
CID 6434009
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 68364019
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 10451825
methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 24843992
methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 44380964
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 44461413
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 44461756
methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 90674144
15-Fluoro-15-deoxyprostaglandin F2alpha
CID 6439375
18,19,20-trinor-17-cyclohexyl-13,14-dehydroprostaglandin F2alpha methyl ester
CID 6441878
7-[3,5-Dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]hept-5-enoic acid
CID 33799

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid (CID 20672806) is (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid is CCCCC(F)(F)C(O)CCC1C(OP)CC(O)C1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The InChIKey is JHWWXVRORMWYKR-GQCTYLIASA-N. The full InChI is InChI=1S/C20H35F2O5P/c1-2-3-12-20(21,22)18(24)11-10-15-14(16(23)13-17(15)27-28)8-6-4-5-7-9-19(25)26/h4,6,14-18,23-24H,2-3,5,7-13,28H2,1H3,(H,25,26)/b6-4+.
What are the key properties of (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
(E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid has a molecular weight of 424.47 g/mol, XLogP of 4.33, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 20672806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).