trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one

C22H38O4 — CID 56975673

IUPACtrans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one
SMILESC=C(CCC)C(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)CO
InChIInChI=1S/C22H38O4/c1-3-9-17(2)21(25)13-8-10-18-14-15-22(26)20(18)12-7-5-4-6-11-19(24)16-23/h8,10,18-21,23-25H,2-7,9,11-16H2,1H3/t18-,19?,20+,21?/m0/s1
InChIKeyIYZADLZHKWHTFN-JJBAYQRUSA-N
MW366.54 g/mol
LogP3.94
Rot. Bonds14

About trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one

trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one (PubChem CID 56975673) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one
PubChem CID56975673
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Nametrans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one
SMILESC=C(CCC)C(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)CO
InChIInChI=1S/C22H38O4/c1-3-9-17(2)21(25)13-8-10-18-14-15-22(26)20(18)12-7-5-4-6-11-19(24)16-23/h8,10,18-21,23-25H,2-7,9,11-16H2,1H3/t18-,19?,20+,21?/m0/s1
InChIKeyIYZADLZHKWHTFN-JJBAYQRUSA-N
XLogP3.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 53.94
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'}

Analyze trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 57198673
7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70565599
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one
CID 70597470
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
CID 57138544
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one (CID 56975673) is trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one is C=C(CCC)C(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)CO.
What is the InChIKey of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one?
The InChIKey is IYZADLZHKWHTFN-JJBAYQRUSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-9-17(2)21(25)13-8-10-18-14-15-22(26)20(18)12-7-5-4-6-11-19(24)16-23/h8,10,18-21,23-25H,2-7,9,11-16H2,1H3/t18-,19?,20+,21?/m0/s1.
What are the key properties of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one?
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one has a molecular weight of 366.54 g/mol, XLogP of 3.94, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one is sourced from PubChem (CID 56975673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).