trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one

C23H34O4 — CID 54114086

IUPACtrans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
SMILESC#CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO)CCCC
InChIInChI=1S/C23H34O4/c1-3-5-16-23(27,4-2)17-10-11-19-14-15-22(26)21(19)13-9-7-6-8-12-20(25)18-24/h2,7,9-11,19,21,24,27H,3,5-6,8,12-18H2,1H3/t19-,21+,23?/m0/s1
InChIKeyNJCWSERGRFCMJG-ZPVUCFGCSA-N
MW374.52 g/mol
LogP3.76
Rot. Bonds13

About trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one

trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one (PubChem CID 54114086) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
PubChem CID54114086
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Nametrans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
SMILESC#CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO)CCCC
InChIInChI=1S/C23H34O4/c1-3-5-16-23(27,4-2)17-10-11-19-14-15-22(26)21(19)13-9-7-6-8-12-20(25)18-24/h2,7,9-11,19,21,24,27H,3,5-6,8,12-18H2,1H3/t19-,21+,23?/m0/s1
InChIKeyNJCWSERGRFCMJG-ZPVUCFGCSA-N
XLogP3.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
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

ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 54447096
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57128136
trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57299786
trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
CID 57322756
7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57305316
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one
CID 70537131
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 88769144

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one (CID 54114086) is trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one is C#CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO)CCCC.
What is the InChIKey of trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The InChIKey is NJCWSERGRFCMJG-ZPVUCFGCSA-N. The full InChI is InChI=1S/C23H34O4/c1-3-5-16-23(27,4-2)17-10-11-19-14-15-22(26)21(19)13-9-7-6-8-12-20(25)18-24/h2,7,9-11,19,21,24,27H,3,5-6,8,12-18H2,1H3/t19-,21+,23?/m0/s1.
What are the key properties of trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one has a molecular weight of 374.52 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 54114086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).