(2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one

C25H36O4 — CID 59075799

IUPAC(2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one
SMILESCCCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1cccc(COCC)c1
InChIInChI=1S/C25H36O4/c1-3-5-6-7-8-12-22-23(25(28)17-24(22)27)14-13-21(26)16-19-10-9-11-20(15-19)18-29-4-2/h7-11,13-15,21-23,25-26,28H,3-6,12,16-18H2,1-2H3/b8-7-,14-13+/t21-,22-,23-,25-/m1/s1
InChIKeySPSLTIDBZOVUCR-BDYDFZEKSA-N
MW400.56 g/mol
LogP4.39
Rot. Bonds12

About (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one

(2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one (PubChem CID 59075799) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one
PubChem CID59075799
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one
SMILESCCCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1cccc(COCC)c1
InChIInChI=1S/C25H36O4/c1-3-5-6-7-8-12-22-23(25(28)17-24(22)27)14-13-21(26)16-19-10-9-11-20(15-19)18-29-4-2/h7-11,13-15,21-23,25-26,28H,3-6,12,16-18H2,1-2H3/b8-7-,14-13+/t21-,22-,23-,25-/m1/s1
InChIKeySPSLTIDBZOVUCR-BDYDFZEKSA-N
XLogP4.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.39
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'}

Analyze (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one with MolForge

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Related Compounds

7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 90926067
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91170649
(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70018196
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91006256
(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 70967806
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one (CID 59075799) is (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one is CCCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1cccc(COCC)c1.
What is the InChIKey of (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one?
The InChIKey is SPSLTIDBZOVUCR-BDYDFZEKSA-N. The full InChI is InChI=1S/C25H36O4/c1-3-5-6-7-8-12-22-23(25(28)17-24(22)27)14-13-21(26)16-19-10-9-11-20(15-19)18-29-4-2/h7-11,13-15,21-23,25-26,28H,3-6,12,16-18H2,1-2H3/b8-7-,14-13+/t21-,22-,23-,25-/m1/s1.
What are the key properties of (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one?
(2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one has a molecular weight of 400.56 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one is sourced from PubChem (CID 59075799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).