trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one

C22H40O5 — CID 54023628

IUPACtrans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCCC(O)(CO)CCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)CO
InChIInChI=1S/C22H40O5/c1-2-3-14-22(27,17-24)15-8-9-18-12-13-21(26)20(18)11-7-5-4-6-10-19(25)16-23/h18,20,23-24,27H,2-17H2,1H3/t18-,20+,22?/m0/s1
InChIKeyLAQCZFIDBCSNFD-RUYIAYPLSA-N
MW384.56 g/mol
LogP3.57
Rot. Bonds16

About trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one

trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (PubChem CID 54023628) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
PubChem CID54023628
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Nametrans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCCC(O)(CO)CCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)CO
InChIInChI=1S/C22H40O5/c1-2-3-14-22(27,17-24)15-8-9-18-12-13-21(26)20(18)11-7-5-4-6-10-19(25)16-23/h18,20,23-24,27H,2-17H2,1H3/t18-,20+,22?/m0/s1
InChIKeyLAQCZFIDBCSNFD-RUYIAYPLSA-N
XLogP3.57
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
CID 58749586
CID 58749586
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one
CID 69463201
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid
CID 57242935

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (CID 54023628) is trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is CCCCC(O)(CO)CCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)CO.
What is the InChIKey of trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The InChIKey is LAQCZFIDBCSNFD-RUYIAYPLSA-N. The full InChI is InChI=1S/C22H40O5/c1-2-3-14-22(27,17-24)15-8-9-18-12-13-21(26)20(18)11-7-5-4-6-10-19(25)16-23/h18,20,23-24,27H,2-17H2,1H3/t18-,20+,22?/m0/s1.
What are the key properties of trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one has a molecular weight of 384.56 g/mol, XLogP of 3.57, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is sourced from PubChem (CID 54023628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).