(4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one

C23H28O4 — CID 70516547

IUPAC(4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one
SMILESO=C(CO)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIInChI=1S/C23H28O4/c24-17-21(26)11-7-2-1-6-10-19-12-15-23(27)22(19)14-13-20(25)16-18-8-4-3-5-9-18/h1,3-6,8-9,12-15,19-20,22,24-25H,2,7,10-11,16-17H2/b6-1-,14-13+/t19-,20+,22+/m0/s1
InChIKeyMIIKFGWAVROXJS-NZBNZYPESA-N
MW368.47 g/mol
LogP3.20
Rot. Bonds11

About (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one

(4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one (PubChem CID 70516547) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one
PubChem CID70516547
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one
SMILESO=C(CO)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIInChI=1S/C23H28O4/c24-17-21(26)11-7-2-1-6-10-19-12-15-23(27)22(19)14-13-20(25)16-18-8-4-3-5-9-18/h1,3-6,8-9,12-15,19-20,22,24-25H,2,7,10-11,16-17H2/b6-1-,14-13+/t19-,20+,22+/m0/s1
InChIKeyMIIKFGWAVROXJS-NZBNZYPESA-N
XLogP3.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
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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Launch Full Analysis

Related Compounds

(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 45137094
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 156963889
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
(4Z,7R,8E)-7-hydroxy-9-[(1R,2R)-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]nona-4,8-dienoic acid
CID 131840722
(Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid
CID 131840816
(4Z,7Z,10R,11E)-10-hydroxy-12-[(1S,5R)-2-oxo-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]dodeca-4,7,11-trienoic acid
CID 131840732
7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 56617009
(2E,5Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 70479717
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate
CID 157004197

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one (CID 70516547) is (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one is O=C(CO)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1.
What is the InChIKey of (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one?
The InChIKey is MIIKFGWAVROXJS-NZBNZYPESA-N. The full InChI is InChI=1S/C23H28O4/c24-17-21(26)11-7-2-1-6-10-19-12-15-23(27)22(19)14-13-20(25)16-18-8-4-3-5-9-18/h1,3-6,8-9,12-15,19-20,22,24-25H,2,7,10-11,16-17H2/b6-1-,14-13+/t19-,20+,22+/m0/s1.
What are the key properties of (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one?
(4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one has a molecular weight of 368.47 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 70516547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).