7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C21H32O5 — CID 54285019

IUPAC7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESC#CC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)CCC
InChIInChI=1S/C21H32O5/c1-3-13-21(26,4-2)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h2,9,11,16-17,19,23,26H,3,5-8,10,12-15H2,1H3,(H,24,25)/t16-,17-,19-,21?/m1/s1
InChIKeyRTMXIJAGNWBRPR-AOJMRFDNSA-N
MW364.48 g/mol
LogP3.09
Rot. Bonds12

About 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 54285019) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID54285019
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESC#CC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)CCC
InChIInChI=1S/C21H32O5/c1-3-13-21(26,4-2)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h2,9,11,16-17,19,23,26H,3,5-8,10,12-15H2,1H3,(H,24,25)/t16-,17-,19-,21?/m1/s1
InChIKeyRTMXIJAGNWBRPR-AOJMRFDNSA-N
XLogP3.09
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.09
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 88769144
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 54154423
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 54285019) is 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is C#CC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)CCC.
What is the InChIKey of 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is RTMXIJAGNWBRPR-AOJMRFDNSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-13-21(26,4-2)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h2,9,11,16-17,19,23,26H,3,5-8,10,12-15H2,1H3,(H,24,25)/t16-,17-,19-,21?/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 364.48 g/mol, XLogP of 3.09, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 54285019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).