2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid

C18H27NO5 — CID 67428547

IUPAC2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid
SMILESCCCCC[C@H](O)C=C[C@@]1(CCC#N)[C@H](O)CC(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C18H27NO5/c1-2-3-4-6-13(20)7-9-18(8-5-10-19)14(11-17(23)24)15(21)12-16(18)22/h7,9,13-14,16,20,22H,2-6,8,11-12H2,1H3,(H,23,24)/t13-,14-,16+,18+/m0/s1
InChIKeyWEDAWRLDYUZXCR-KJGCVMFHSA-N
MW337.42 g/mol
LogP2.20
Rot. Bonds10

About 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid

2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid (PubChem CID 67428547) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid
PubChem CID67428547
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid
SMILESCCCCC[C@H](O)C=C[C@@]1(CCC#N)[C@H](O)CC(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C18H27NO5/c1-2-3-4-6-13(20)7-9-18(8-5-10-19)14(11-17(23)24)15(21)12-16(18)22/h7,9,13-14,16,20,22H,2-6,8,11-12H2,1H3,(H,23,24)/t13-,14-,16+,18+/m0/s1
InChIKeyWEDAWRLDYUZXCR-KJGCVMFHSA-N
XLogP2.20
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.20
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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Launch Full Analysis

Related Compounds

3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile
CID 90300942
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 35021492
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
5-[(1R,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]pentanoic acid
CID 171116238
(E,6S)-6-hydroxy-8-[(1R,2S,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl]oct-7-enoic acid
CID 171116174
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059
ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate
CID 24884648
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid (CID 67428547) is 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid is CCCCC[C@H](O)C=C[C@@]1(CCC#N)[C@H](O)CC(=O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid?
The InChIKey is WEDAWRLDYUZXCR-KJGCVMFHSA-N. The full InChI is InChI=1S/C18H27NO5/c1-2-3-4-6-13(20)7-9-18(8-5-10-19)14(11-17(23)24)15(21)12-16(18)22/h7,9,13-14,16,20,22H,2-6,8,11-12H2,1H3,(H,23,24)/t13-,14-,16+,18+/m0/s1.
What are the key properties of 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid?
2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid has a molecular weight of 337.42 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid is sourced from PubChem (CID 67428547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).