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

C21H31FO5 — CID 54036373

IUPAC7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCC=C(F)[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C21H31FO5/c1-2-3-5-9-17(22)19(24)14-12-15-11-13-18(23)16(15)8-6-4-7-10-20(25)21(26)27/h4,6,9,12,14-16,19-20,24-25H,2-3,5,7-8,10-11,13H2,1H3,(H,26,27)/t15-,16-,19-,20?/m1/s1
InChIKeyLJGGCCTYJUVTBD-OPVIUJQZSA-N
MW382.47 g/mol
LogP3.71
Rot. Bonds12

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

7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54036373) has the molecular formula C21H31FO5 and a molecular weight of 382.47 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54036373
Molecular FormulaC21H31FO5
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCC=C(F)[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O
InChIInChI=1S/C21H31FO5/c1-2-3-5-9-17(22)19(24)14-12-15-11-13-18(23)16(15)8-6-4-7-10-20(25)21(26)27/h4,6,9,12,14-16,19-20,24-25H,2-3,5,7-8,10-11,13H2,1H3,(H,26,27)/t15-,16-,19-,20?/m1/s1
InChIKeyLJGGCCTYJUVTBD-OPVIUJQZSA-N
XLogP3.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.71
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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Related Compounds

11-Deoxy-PGE1
CID 5283055
11-Deoxy-PGE2
CID 5283062
Prostaglandin K2
CID 5283037
(Z)-7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 44378894
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 6216628
11-Deoxy-16,16-dimethyl-PGE2
CID 5283063
11-Deoxy-16,16-dimethylprostaglandin E2
CID 71684386
methyl (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 15659534
7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 10065755
(Z)-7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 10315897
(Z)-7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 44383051
7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90672534

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54036373) is 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is CCCCC=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-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is LJGGCCTYJUVTBD-OPVIUJQZSA-N. The full InChI is InChI=1S/C21H31FO5/c1-2-3-5-9-17(22)19(24)14-12-15-11-13-18(23)16(15)8-6-4-7-10-20(25)21(26)27/h4,6,9,12,14-16,19-20,24-25H,2-3,5,7-8,10-11,13H2,1H3,(H,26,27)/t15-,16-,19-,20?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 382.47 g/mol, XLogP of 3.71, 12 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-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54036373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).