(E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid

C21H34O5 — CID 139687154

IUPAC(E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCC/C=C/C(=O)O)=C(OC)C[C@H]1O
InChIInChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-17-18(20(26-2)15-19(17)23)11-8-5-6-9-12-21(24)25/h9,12-14,16-17,19,22-23H,3-8,10-11,15H2,1-2H3,(H,24,25)/b12-9+,14-13+/t16-,17+,19+/m0/s1
InChIKeyZVBXAZZKJJSHIM-RWOJBPLTSA-N
MW366.50 g/mol
LogP3.97
Rot. Bonds13

About (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid

(E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid (PubChem CID 139687154) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid
PubChem CID139687154
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCC/C=C/C(=O)O)=C(OC)C[C@H]1O
InChIInChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-17-18(20(26-2)15-19(17)23)11-8-5-6-9-12-21(24)25/h9,12-14,16-17,19,22-23H,3-8,10-11,15H2,1-2H3,(H,24,25)/b12-9+,14-13+/t16-,17+,19+/m0/s1
InChIKeyZVBXAZZKJJSHIM-RWOJBPLTSA-N
XLogP3.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.97
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57056073
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-propan-2-ylcyclopenten-1-yl]heptanoic acid
CID 57209627
7-[(4R,5R)-2-cyclopropyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57163336
7-[(4R,5R)-2-(fluoromethyl)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 18395396
7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57173168
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopenten-1-yl]heptanoic acid
CID 18395416
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid
CID 18395383
9-methoxyhexadec-2-enoic acid
CID 163192644
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid?
The IUPAC name of (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid (CID 139687154) is (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid?
The canonical SMILES for (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid is CCCCC[C@H](O)/C=C/[C@@H]1C(CCCC/C=C/C(=O)O)=C(OC)C[C@H]1O.
What is the InChIKey of (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid?
The InChIKey is ZVBXAZZKJJSHIM-RWOJBPLTSA-N. The full InChI is InChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-17-18(20(26-2)15-19(17)23)11-8-5-6-9-12-21(24)25/h9,12-14,16-17,19,22-23H,3-8,10-11,15H2,1-2H3,(H,24,25)/b12-9+,14-13+/t16-,17+,19+/m0/s1.
What are the key properties of (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid?
(E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid has a molecular weight of 366.50 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid is sourced from PubChem (CID 139687154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).