2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

C23H34O5 — CID 54555605

IUPAC2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=C=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)CCCC
InChIInChI=1S/C23H34O5/c1-3-5-16-23(28,15-4-2)17-9-10-18-13-14-20(24)19(18)11-7-6-8-12-21(25)22(26)27/h6-7,9-10,15,18-19,21,25,28H,2-3,5,8,11-14,16-17H2,1H3,(H,26,27)/t18-,19+,21?,23?/m0/s1
InChIKeyZMYPPVLMKREWII-BYUXKFDVSA-N
MW390.52 g/mol
LogP3.96
Rot. Bonds13

About 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 54555605) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID54555605
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESC=C=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)CCCC
InChIInChI=1S/C23H34O5/c1-3-5-16-23(28,15-4-2)17-9-10-18-13-14-20(24)19(18)11-7-6-8-12-21(25)22(26)27/h6-7,9-10,15,18-19,21,25,28H,2-3,5,8,11-14,16-17H2,1H3,(H,26,27)/t18-,19+,21?,23?/m0/s1
InChIKeyZMYPPVLMKREWII-BYUXKFDVSA-N
XLogP3.96
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (CID 54555605) is 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is C=C=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)CCCC.
What is the InChIKey of 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is ZMYPPVLMKREWII-BYUXKFDVSA-N. The full InChI is InChI=1S/C23H34O5/c1-3-5-16-23(28,15-4-2)17-9-10-18-13-14-20(24)19(18)11-7-6-8-12-21(25)22(26)27/h6-7,9-10,15,18-19,21,25,28H,2-3,5,8,11-14,16-17H2,1H3,(H,26,27)/t18-,19+,21?,23?/m0/s1.
What are the key properties of 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 390.52 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R,2R)-2-(4-hydroxy-4-propa-1,2-dienyloct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54555605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).