2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid

C21H36O6 — CID 54144847

IUPAC2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
SMILESC=CC(O)(CC=C[C@@H]1[C@@H](CCCCOCC(=O)O)[C@@H](O)C[C@H]1O)CCCC
InChIInChI=1S/C21H36O6/c1-3-5-11-21(26,4-2)12-8-10-17-16(18(22)14-19(17)23)9-6-7-13-27-15-20(24)25/h4,8,10,16-19,22-23,26H,2-3,5-7,9,11-15H2,1H3,(H,24,25)/t16-,17-,18+,19-,21?/m1/s1
InChIKeyODQBKCOWLGDTIV-AVPDHNOJSA-N
MW384.51 g/mol
LogP2.67
Rot. Bonds14

About 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid

2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid (PubChem CID 54144847) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
PubChem CID54144847
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
SMILESC=CC(O)(CC=C[C@@H]1[C@@H](CCCCOCC(=O)O)[C@@H](O)C[C@H]1O)CCCC
InChIInChI=1S/C21H36O6/c1-3-5-11-21(26,4-2)12-8-10-17-16(18(22)14-19(17)23)9-6-7-13-27-15-20(24)25/h4,8,10,16-19,22-23,26H,2-3,5-7,9,11-15H2,1H3,(H,24,25)/t16-,17-,18+,19-,21?/m1/s1
InChIKeyODQBKCOWLGDTIV-AVPDHNOJSA-N
XLogP2.67
TPSA107.22 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 ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1(3)-glyceryl-PGF2alpha
CID 24778485
Prostalene
CID 6436031
Carboprost Methyl
CID 5283105
Methyl 2-(2-((2R,3aS,4R,5R,6aS)-octahydro-5-hydroxy-4-((1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl)-2-pentalenyl)ethoxy)acetate
CID 5282140
SM-10906
CID 6442261
15(S)-15-Methyl delta(4)-prostaglandin F1alpha
CID 6443828
(6Z,8aR,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 44268043
(1S,7Z,10S,11R)-11-hydroxy-13-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-2-oxabicyclo[8.2.1]tridec-7-en-3-one
CID 44268045
methyl (Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R,4S)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 44297261
methyl (Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 44297262
methyl (Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 44297275
methyl (Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3S,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 44297381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid?
The IUPAC name of 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid (CID 54144847) is 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid is C=CC(O)(CC=C[C@@H]1[C@@H](CCCCOCC(=O)O)[C@@H](O)C[C@H]1O)CCCC.
What is the InChIKey of 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid?
The InChIKey is ODQBKCOWLGDTIV-AVPDHNOJSA-N. The full InChI is InChI=1S/C21H36O6/c1-3-5-11-21(26,4-2)12-8-10-17-16(18(22)14-19(17)23)9-6-7-13-27-15-20(24)25/h4,8,10,16-19,22-23,26H,2-3,5-7,9,11-15H2,1H3,(H,24,25)/t16-,17-,18+,19-,21?/m1/s1.
What are the key properties of 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid?
2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid has a molecular weight of 384.51 g/mol, XLogP of 2.67, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid is sourced from PubChem (CID 54144847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).