2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid

C22H36O6 — CID 54265409

IUPAC2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid
SMILESC=CCC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCOCC(=O)O)CCCC
InChIInChI=1S/C22H36O6/c1-3-5-12-22(27,11-4-2)13-8-10-18-17(19(23)15-20(18)24)9-6-7-14-28-16-21(25)26/h4,8,10,17-18,20,24,27H,2-3,5-7,9,11-16H2,1H3,(H,25,26)/t17-,18-,20-,22?/m1/s1
InChIKeyRGKCBCLDCRILDA-LNQMSSPSSA-N
MW396.52 g/mol
LogP3.27
Rot. Bonds15

About 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid

2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid (PubChem CID 54265409) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid
PubChem CID54265409
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid
SMILESC=CCC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCOCC(=O)O)CCCC
InChIInChI=1S/C22H36O6/c1-3-5-12-22(27,11-4-2)13-8-10-18-17(19(23)15-20(18)24)9-6-7-14-28-16-21(25)26/h4,8,10,17-18,20,24,27H,2-3,5-7,9,11-16H2,1H3,(H,25,26)/t17-,18-,20-,22?/m1/s1
InChIKeyRGKCBCLDCRILDA-LNQMSSPSSA-N
XLogP3.27
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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1(3)-glyceryl-PGE2
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methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
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Prostaglandin D2-1-glyceryl ester
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15-methyl-15S-Prostaglandin E1
CID 5283057
Viprostol
CID 6438370

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid?
The IUPAC name of 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid (CID 54265409) is 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid is C=CCC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCOCC(=O)O)CCCC.
What is the InChIKey of 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid?
The InChIKey is RGKCBCLDCRILDA-LNQMSSPSSA-N. The full InChI is InChI=1S/C22H36O6/c1-3-5-12-22(27,11-4-2)13-8-10-18-17(19(23)15-20(18)24)9-6-7-14-28-16-21(25)26/h4,8,10,17-18,20,24,27H,2-3,5-7,9,11-16H2,1H3,(H,25,26)/t17-,18-,20-,22?/m1/s1.
What are the key properties of 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid?
2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid has a molecular weight of 396.52 g/mol, XLogP of 3.27, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid is sourced from PubChem (CID 54265409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).