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

C21H38O4 — CID 57017679

IUPACtrans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
SMILESCCCCC(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)CO
InChIInChI=1S/C21H38O4/c1-2-3-10-18(23)12-8-9-17-14-15-21(25)20(17)13-7-5-4-6-11-19(24)16-22/h8-9,17-20,22-24H,2-7,10-16H2,1H3/t17-,18?,19?,20+/m0/s1
InChIKeyLYTKWXYMIHEMBN-DCCYDQLOSA-N
MW354.53 g/mol
LogP3.77
Rot. Bonds14

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

trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one (PubChem CID 57017679) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
PubChem CID57017679
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Nametrans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
SMILESCCCCC(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)CO
InChIInChI=1S/C21H38O4/c1-2-3-10-18(23)12-8-9-17-14-15-21(25)20(17)13-7-5-4-6-11-19(24)16-22/h8-9,17-20,22-24H,2-7,10-16H2,1H3/t17-,18?,19?,20+/m0/s1
InChIKeyLYTKWXYMIHEMBN-DCCYDQLOSA-N
XLogP3.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.77
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'}

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Related Compounds

trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one
CID 56975673
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54418458
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one
CID 70597470
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
1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
CID 57138544
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate
CID 57311651

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one (CID 57017679) is trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one is CCCCC(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-hydroxyoct-1-enyl)cyclopentan-1-one?
The InChIKey is LYTKWXYMIHEMBN-DCCYDQLOSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-10-18(23)12-8-9-17-14-15-21(25)20(17)13-7-5-4-6-11-19(24)16-22/h8-9,17-20,22-24H,2-7,10-16H2,1H3/t17-,18?,19?,20+/m0/s1.
What are the key properties of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one?
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one has a molecular weight of 354.53 g/mol, XLogP of 3.77, 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-hydroxyoct-1-enyl)cyclopentan-1-one is sourced from PubChem (CID 57017679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).