trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one

C20H32O4 — CID 173439856

IUPACtrans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCC(=O)C(O)=CO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-10-16-13-14-18(22)17(16)11-8-9-12-19(23)20(24)15-21/h7,10,15-17,21,24H,2-6,8-9,11-14H2,1H3/b10-7+,20-15?/t16-,17+/m0/s1
InChIKeyLAFWSFWGIIRTGC-JLPYDSIKSA-N
MW336.47 g/mol
LogP5.20
Rot. Bonds12

About trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one

trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one (PubChem CID 173439856) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
PubChem CID173439856
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Nametrans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCC(=O)C(O)=CO
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-10-16-13-14-18(22)17(16)11-8-9-12-19(23)20(24)15-21/h7,10,15-17,21,24H,2-6,8-9,11-14H2,1H3/b10-7+,20-15?/t16-,17+/m0/s1
InChIKeyLAFWSFWGIIRTGC-JLPYDSIKSA-N
XLogP5.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
CID 57138544
cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
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
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one (CID 173439856) is trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one is CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCC(=O)C(O)=CO.
What is the InChIKey of trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one?
The InChIKey is LAFWSFWGIIRTGC-JLPYDSIKSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-7-10-16-13-14-18(22)17(16)11-8-9-12-19(23)20(24)15-21/h7,10,15-17,21,24H,2-6,8-9,11-14H2,1H3/b10-7+,20-15?/t16-,17+/m0/s1.
What are the key properties of trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one?
trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one has a molecular weight of 336.47 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 173439856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).