trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one

C24H40O5 — CID 57299786

IUPACtrans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
SMILESCC(C)(CCCCO)C(O)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO
InChIInChI=1S/C24H40O5/c1-24(2,16-7-8-17-25)23(29)13-9-10-19-14-15-22(28)21(19)12-6-4-3-5-11-20(27)18-26/h4,6,9-10,19,21,23,25-26,29H,3,5,7-8,11-18H2,1-2H3/t19-,21+,23?/m0/s1
InChIKeyQOEWWILGJKIELT-ZPVUCFGCSA-N
MW408.58 g/mol
LogP3.76
Rot. Bonds15

About trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one

trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one (PubChem CID 57299786) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
PubChem CID57299786
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Nametrans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
SMILESCC(C)(CCCCO)C(O)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO
InChIInChI=1S/C24H40O5/c1-24(2,16-7-8-17-25)23(29)13-9-10-19-14-15-22(28)21(19)12-6-4-3-5-11-20(27)18-26/h4,6,9-10,19,21,23,25-26,29H,3,5,7-8,11-18H2,1-2H3/t19-,21+,23?/m0/s1
InChIKeyQOEWWILGJKIELT-ZPVUCFGCSA-N
XLogP3.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
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-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
trans-(2R,3R)-3-(4-ethenyl-4,9-dihydroxynon-1-enyl)-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57136006
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 57217500
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate
CID 70601351
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one (CID 57299786) is trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one is CC(C)(CCCCO)C(O)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO.
What is the InChIKey of trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The InChIKey is QOEWWILGJKIELT-ZPVUCFGCSA-N. The full InChI is InChI=1S/C24H40O5/c1-24(2,16-7-8-17-25)23(29)13-9-10-19-14-15-22(28)21(19)12-6-4-3-5-11-20(27)18-26/h4,6,9-10,19,21,23,25-26,29H,3,5,7-8,11-18H2,1-2H3/t19-,21+,23?/m0/s1.
What are the key properties of trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one has a molecular weight of 408.58 g/mol, XLogP of 3.76, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 57299786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).