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

C23H38O5 — CID 70576189

IUPAC(2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESC=CC(O)(/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO)CCCCC
InChIInChI=1S/C23H38O5/c1-3-5-10-14-23(28,4-2)15-13-20-19(21(26)16-22(20)27)12-9-7-6-8-11-18(25)17-24/h4,13,15,19-20,22,24,27-28H,2-3,5-12,14,16-17H2,1H3/b15-13+/t19-,20-,22-,23?/m1/s1
InChIKeyFDICPCIOWXVVHH-ZOWWDVNQSA-N
MW394.55 g/mol
LogP3.51
Rot. Bonds15

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

(2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (PubChem CID 70576189) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
PubChem CID70576189
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESC=CC(O)(/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO)CCCCC
InChIInChI=1S/C23H38O5/c1-3-5-10-14-23(28,4-2)15-13-20-19(21(26)16-22(20)27)12-9-7-6-8-11-18(25)17-24/h4,13,15,19-20,22,24,27-28H,2-3,5-12,14,16-17H2,1H3/b15-13+/t19-,20-,22-,23?/m1/s1
InChIKeyFDICPCIOWXVVHH-ZOWWDVNQSA-N
XLogP3.51
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.51
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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Launch Full Analysis

Related Compounds

4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031
(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 88769144
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (CID 70576189) is (2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is C=CC(O)(/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO)CCCCC.
What is the InChIKey of (2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The InChIKey is FDICPCIOWXVVHH-ZOWWDVNQSA-N. The full InChI is InChI=1S/C23H38O5/c1-3-5-10-14-23(28,4-2)15-13-20-19(21(26)16-22(20)27)12-9-7-6-8-11-18(25)17-24/h4,13,15,19-20,22,24,27-28H,2-3,5-12,14,16-17H2,1H3/b15-13+/t19-,20-,22-,23?/m1/s1.
What are the key properties of (2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
(2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one has a molecular weight of 394.55 g/mol, XLogP of 3.51, 15 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)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is sourced from PubChem (CID 70576189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).