7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

C22H33FO5 — CID 54158140

IUPAC7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCCC=C(F)[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C22H33FO5/c1-2-3-4-7-10-18(23)20(25)15-13-16-12-14-19(24)17(16)9-6-5-8-11-21(26)22(27)28/h5-6,10,13,15-17,20-21,25-26H,2-4,7-9,11-12,14H2,1H3,(H,27,28)/t16-,17-,20-,21?/m1/s1
InChIKeyOMMYMEDKRIZDFD-RTXQYVBWSA-N
MW396.50 g/mol
LogP4.10
Rot. Bonds13

About 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54158140) has the molecular formula C22H33FO5 and a molecular weight of 396.50 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54158140
Molecular FormulaC22H33FO5
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCCC=C(F)[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C22H33FO5/c1-2-3-4-7-10-18(23)20(25)15-13-16-12-14-19(24)17(16)9-6-5-8-11-21(26)22(27)28/h5-6,10,13,15-17,20-21,25-26H,2-4,7-9,11-12,14H2,1H3,(H,27,28)/t16-,17-,20-,21?/m1/s1
InChIKeyOMMYMEDKRIZDFD-RTXQYVBWSA-N
XLogP4.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.10
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'}

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Launch Full Analysis

Related Compounds

2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57209717
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
2-hydroxy-7-[(1R,2R)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 56995028
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54158140) is 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is CCCCCC=C(F)[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is OMMYMEDKRIZDFD-RTXQYVBWSA-N. The full InChI is InChI=1S/C22H33FO5/c1-2-3-4-7-10-18(23)20(25)15-13-16-12-14-19(24)17(16)9-6-5-8-11-21(26)22(27)28/h5-6,10,13,15-17,20-21,25-26H,2-4,7-9,11-12,14H2,1H3,(H,27,28)/t16-,17-,20-,21?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 396.50 g/mol, XLogP of 4.10, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54158140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).