trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one

C22H39FO4 — CID 57291949

IUPACtrans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC(O)(CF)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)CO
InChIInChI=1S/C22H39FO4/c1-2-3-14-22(27,17-23)15-8-9-18-12-13-21(26)20(18)11-7-5-4-6-10-19(25)16-24/h8-9,18-20,24-25,27H,2-7,10-17H2,1H3/t18-,19?,20+,22?/m0/s1
InChIKeyOPXXCJPDEPTUOP-SFHMGJLPSA-N
MW386.55 g/mol
LogP4.11
Rot. Bonds15

About trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one

trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 57291949) has the molecular formula C22H39FO4 and a molecular weight of 386.55 g/mol. Its IUPAC name is trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one
PubChem CID57291949
Molecular FormulaC22H39FO4
Molecular Weight386.55 g/mol
Exact Mass386.28
IUPAC Nametrans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC(O)(CF)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)CO
InChIInChI=1S/C22H39FO4/c1-2-3-14-22(27,17-23)15-8-9-18-12-13-21(26)20(18)11-7-5-4-6-10-19(25)16-24/h8-9,18-20,24-25,27H,2-7,10-17H2,1H3/t18-,19?,20+,22?/m0/s1
InChIKeyOPXXCJPDEPTUOP-SFHMGJLPSA-N
XLogP4.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 54.11
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'}

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Related Compounds

Rioprostil
CID 5311413
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
CL 115574
CID 6441850
(Z)-7-[(1S,2R)-2-[(3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 42606914
(Z)-7-[(1R,2R)-2-[(2R,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 42606915
(Z)-7-[(1R,2R)-2-[(2S,3S)-2-fluoro-3-hydroxyoctyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 42606916
7-[(1S,2S)-2-[3-(dihydroxymethyl)octa-1,5-dienyl]cyclopentyl]-2-fluoroheptanoic acid
CID 53676902
7-[(1R,2R,3R)-2-[(4R)-4-fluoro-4-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 53729541
7-[(1R,2R)-2-[(4S)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 53821329
7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 53821330
7-[(1R,2R)-2-dec-1-enyl-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid
CID 53859328
2-hydroxy-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(trifluoromethyl)heptanoic acid
CID 53995295

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one (CID 57291949) is trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one is CCCCC(O)(CF)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)CO.
What is the InChIKey of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one?
The InChIKey is OPXXCJPDEPTUOP-SFHMGJLPSA-N. The full InChI is InChI=1S/C22H39FO4/c1-2-3-14-22(27,17-23)15-8-9-18-12-13-21(26)20(18)11-7-5-4-6-10-19(25)16-24/h8-9,18-20,24-25,27H,2-7,10-17H2,1H3/t18-,19?,20+,22?/m0/s1.
What are the key properties of trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one?
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 386.55 g/mol, XLogP of 4.11, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 57291949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).