(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one

C23H36O5 — CID 70537131

IUPAC(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one
SMILESC=CC(O)(C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)CO)CCCC
InChIInChI=1S/C23H36O5/c1-3-5-14-23(28,4-2)15-10-13-20-19(21(26)16-22(20)27)12-9-7-6-8-11-18(25)17-24/h4,7,9-10,13,19-20,22,24,27-28H,2-3,5-6,8,11-12,14-17H2,1H3/b9-7-,13-10+/t19-,20-,22-,23?/m1/s1
InChIKeyXFVGLKGNRNGKQK-IKTUROQDSA-N
MW392.54 g/mol
LogP3.28
Rot. Bonds14

About (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one

(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one (PubChem CID 70537131) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one
PubChem CID70537131
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one
SMILESC=CC(O)(C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)CO)CCCC
InChIInChI=1S/C23H36O5/c1-3-5-14-23(28,4-2)15-10-13-20-19(21(26)16-22(20)27)12-9-7-6-8-11-18(25)17-24/h4,7,9-10,13,19-20,22,24,27-28H,2-3,5-6,8,11-12,14-17H2,1H3/b9-7-,13-10+/t19-,20-,22-,23?/m1/s1
InChIKeyXFVGLKGNRNGKQK-IKTUROQDSA-N
XLogP3.28
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.28
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

7-[(1R,2R,3R)-2-[(4R)-4-ethenyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 57035774
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyl-5-methylideneoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70596024
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
(2R,3R,4R)-3-(4-cyclopropyl-4-hydroxydec-1-enyl)-4-hydroxy-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57089272
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate
CID 56992567
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
(Z)-7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70583931
7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57031114

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one (CID 70537131) is (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one is C=CC(O)(C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)CO)CCCC.
What is the InChIKey of (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one?
The InChIKey is XFVGLKGNRNGKQK-IKTUROQDSA-N. The full InChI is InChI=1S/C23H36O5/c1-3-5-14-23(28,4-2)15-10-13-20-19(21(26)16-22(20)27)12-9-7-6-8-11-18(25)17-24/h4,7,9-10,13,19-20,22,24,27-28H,2-3,5-6,8,11-12,14-17H2,1H3/b9-7-,13-10+/t19-,20-,22-,23?/m1/s1.
What are the key properties of (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one?
(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one has a molecular weight of 392.54 g/mol, XLogP of 3.28, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 70537131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).