(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid

C21H34O4 — CID 5283095

IUPAC(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid
SMILESC=C1C[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+,20-/m0/s1
InChIKeyROZAFJXVUNORLT-SFIVEXQWSA-N
MW350.50 g/mol
LogP4.24
Rot. Bonds12

About (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid (PubChem CID 5283095) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid
PubChem CID5283095
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid
SMILESC=C1C[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+,20-/m0/s1
InChIKeyROZAFJXVUNORLT-SFIVEXQWSA-N
XLogP4.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Prostaglandin E2
CID 5280360
Dinoprost
CID 5280363
Alprostadil
CID 5280723
Iloprost
CID 5311181
Prostaglandin D2
CID 448457
6-Ketoprostaglandin F1 alpha
CID 5280888
Limaprost
CID 6438378
16,16-Dimethyl-pge2
CID 5283066
Carboprost
CID 5281075
11-Epiprostaglandin F2alpha
CID 5280886
PGF1alpha
CID 5280939
Prostaglandin F2alpha methyl ester
CID 5283102

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid (CID 5283095) is (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid is C=C1C[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCCCC.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid?
The InChIKey is ROZAFJXVUNORLT-SFIVEXQWSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+,20-/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.24, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 5283095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).