trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one

C25H40O5 — CID 88788130

IUPACtrans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one
SMILESCCCCCC1(C(O)CC[C@H]2CCC(=O)[C@@H]2CCC=CC=C(O)C(=O)CO)CCC1
InChIInChI=1S/C25H40O5/c1-2-3-7-15-25(16-8-17-25)24(30)14-12-19-11-13-21(27)20(19)9-5-4-6-10-22(28)23(29)18-26/h4,6,10,19-20,24,26,28,30H,2-3,5,7-9,11-18H2,1H3/t19-,20-,24?/m1/s1
InChIKeyBRXJQKKCEIHZKU-GNPFLCDCSA-N
MW420.59 g/mol
LogP4.81
Rot. Bonds14

About trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one

trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one (PubChem CID 88788130) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one
PubChem CID88788130
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Nametrans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one
SMILESCCCCCC1(C(O)CC[C@H]2CCC(=O)[C@@H]2CCC=CC=C(O)C(=O)CO)CCC1
InChIInChI=1S/C25H40O5/c1-2-3-7-15-25(16-8-17-25)24(30)14-12-19-11-13-21(27)20(19)9-5-4-6-10-22(28)23(29)18-26/h4,6,10,19-20,24,26,28,30H,2-3,5,7-9,11-18H2,1H3/t19-,20-,24?/m1/s1
InChIKeyBRXJQKKCEIHZKU-GNPFLCDCSA-N
XLogP4.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one
CID 57173392
2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
CID 149288803
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916
ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 54373050
2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 54498004
1-(1-butylcyclobutyl)hexan-1-ol
CID 143267865
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one
CID 69463201
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]hepta-2,4-dienoic acid
CID 54382044
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one?
The IUPAC name of trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one (CID 88788130) is trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one?
The canonical SMILES for trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one is CCCCCC1(C(O)CC[C@H]2CCC(=O)[C@@H]2CCC=CC=C(O)C(=O)CO)CCC1.
What is the InChIKey of trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one?
The InChIKey is BRXJQKKCEIHZKU-GNPFLCDCSA-N. The full InChI is InChI=1S/C25H40O5/c1-2-3-7-15-25(16-8-17-25)24(30)14-12-19-11-13-21(27)20(19)9-5-4-6-10-22(28)23(29)18-26/h4,6,10,19-20,24,26,28,30H,2-3,5,7-9,11-18H2,1H3/t19-,20-,24?/m1/s1.
What are the key properties of trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one?
trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one has a molecular weight of 420.59 g/mol, XLogP of 4.81, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one is sourced from PubChem (CID 88788130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).