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

C24H40O4 — CID 57201880

IUPACtrans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)CO)C1CC1
InChIInChI=1S/C24H40O4/c1-2-3-16-24(28,20-13-14-20)17-8-9-19-12-15-23(27)22(19)11-7-5-4-6-10-21(26)18-25/h8-9,19-20,22,25,28H,2-7,10-18H2,1H3/t19-,22+,24?/m0/s1
InChIKeyKFUJKAASWJFTTF-VBLFYTBKSA-N
MW392.58 g/mol
LogP4.76
Rot. Bonds15

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

trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (PubChem CID 57201880) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
PubChem CID57201880
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Nametrans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)CO)C1CC1
InChIInChI=1S/C24H40O4/c1-2-3-16-24(28,20-13-14-20)17-8-9-19-12-15-23(27)22(19)11-7-5-4-6-10-21(26)18-25/h8-9,19-20,22,25,28H,2-7,10-18H2,1H3/t19-,22+,24?/m0/s1
InChIKeyKFUJKAASWJFTTF-VBLFYTBKSA-N
XLogP4.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.76
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'}

Analyze trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid
CID 57171160
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 54023628
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
silver (E)-7-[(1R,2R)-2-[(E)-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-1,3-dihydroxy-1-oxohept-2-en-2-olate
CID 88709961
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
CID 54173412
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
CID 57055130
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (CID 57201880) is trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is CCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)CO)C1CC1.
What is the InChIKey of trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The InChIKey is KFUJKAASWJFTTF-VBLFYTBKSA-N. The full InChI is InChI=1S/C24H40O4/c1-2-3-16-24(28,20-13-14-20)17-8-9-19-12-15-23(27)22(19)11-7-5-4-6-10-21(26)18-25/h8-9,19-20,22,25,28H,2-7,10-18H2,1H3/t19-,22+,24?/m0/s1.
What are the key properties of trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one has a molecular weight of 392.58 g/mol, XLogP of 4.76, 15 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-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is sourced from PubChem (CID 57201880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).