(2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one

C20H36O4 — CID 35021085

IUPAC(2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCCO
InChIInChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-19,21-23H,2-11,14-15H2,1H3/b13-12+/t16-,17+,18+,19-/m0/s1
InChIKeySGFHBGFMOSYSBL-KENJKRGESA-N
MW340.50 g/mol
LogP3.38
Rot. Bonds13

About (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one

(2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 35021085) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
PubChem CID35021085
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCCO
InChIInChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-19,21-23H,2-11,14-15H2,1H3/b13-12+/t16-,17+,18+,19-/m0/s1
InChIKeySGFHBGFMOSYSBL-KENJKRGESA-N
XLogP3.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.38
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'}

Analyze (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one with MolForge

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Related Compounds

(E,8S)-8-hydroxy-10-[(1S,2R,3R)-3-hydroxy-5-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116223
5-[(1R,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]pentanoic acid
CID 171116238
(E,6S)-6-hydroxy-8-[(1R,2S,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl]oct-7-enoic acid
CID 171116174
[(2R)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate
CID 157002910
[(2R)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] pentadecanoate
CID 157003488
[(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate
CID 157002911
[(2S)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
CID 157004942
N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide
CID 156997689
[3-carboxy-2-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium
CID 156962991
8-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid
CID 131839842
3-[7-[5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962990
[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate
CID 156966609

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (CID 35021085) is (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCCO.
What is the InChIKey of (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The InChIKey is SGFHBGFMOSYSBL-KENJKRGESA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-19,21-23H,2-11,14-15H2,1H3/b13-12+/t16-,17+,18+,19-/m0/s1.
What are the key properties of (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
(2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 340.50 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 35021085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).