7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid

C21H36O6 — CID 54370286

IUPAC7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCCCCC(O)(C=O)CC=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C21H36O6/c1-2-3-12-21(27,15-22)13-8-10-17-16(18(23)14-19(17)24)9-6-4-5-7-11-20(25)26/h8,10,15-19,23-24,27H,2-7,9,11-14H2,1H3,(H,25,26)/t16-,17-,18-,19-,21?/m1/s1
InChIKeyUSSHUAYWQOMIES-RBTJGNDVSA-N
MW384.51 g/mol
LogP2.84
Rot. Bonds14

About 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 54370286) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID54370286
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCCCCC(O)(C=O)CC=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C21H36O6/c1-2-3-12-21(27,15-22)13-8-10-17-16(18(23)14-19(17)24)9-6-4-5-7-11-20(25)26/h8,10,15-19,23-24,27H,2-7,9,11-14H2,1H3,(H,25,26)/t16-,17-,18-,19-,21?/m1/s1
InChIKeyUSSHUAYWQOMIES-RBTJGNDVSA-N
XLogP2.84
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid (CID 54370286) is 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid is CCCCC(O)(C=O)CC=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is USSHUAYWQOMIES-RBTJGNDVSA-N. The full InChI is InChI=1S/C21H36O6/c1-2-3-12-21(27,15-22)13-8-10-17-16(18(23)14-19(17)24)9-6-4-5-7-11-20(25)26/h8,10,15-19,23-24,27H,2-7,9,11-14H2,1H3,(H,25,26)/t16-,17-,18-,19-,21?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 384.51 g/mol, XLogP of 2.84, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 54370286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).