ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate

C25H38O6 — CID 56992567

IUPACethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate
SMILESC=C(CCC)C(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)C(=O)OCC
InChIInChI=1S/C25H38O6/c1-5-12-18(3)25(4,30)16-11-14-20-19(22(27)17-23(20)28)13-9-7-8-10-15-21(26)24(29)31-6-2/h7,9,11,14,19-20,23,28,30H,3,5-6,8,10,12-13,15-17H2,1-2,4H3/t19-,20-,23-,25?/m1/s1
InChIKeyWVYUEFWEZIWFNK-HDNBMYSKSA-N
MW434.57 g/mol
LogP3.85
Rot. Bonds14

About ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate

ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate (PubChem CID 56992567) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate
PubChem CID56992567
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Nameethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate
SMILESC=C(CCC)C(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)C(=O)OCC
InChIInChI=1S/C25H38O6/c1-5-12-18(3)25(4,30)16-11-14-20-19(22(27)17-23(20)28)13-9-7-8-10-15-21(26)24(29)31-6-2/h7,9,11,14,19-20,23,28,30H,3,5-6,8,10,12-13,15-17H2,1-2,4H3/t19-,20-,23-,25?/m1/s1
InChIKeyWVYUEFWEZIWFNK-HDNBMYSKSA-N
XLogP3.85
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
7-[(1R,2R,3R)-2-[(4R)-4-ethenyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 57035774
(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
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
CID 70567181
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
(2R,3R,4R)-3-(4-cyclopropyl-4-hydroxydec-1-enyl)-4-hydroxy-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57089272
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
CID 70569021
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate
CID 70567847
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
CID 157003556

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate?
The IUPAC name of ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate (CID 56992567) is ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate.
What is the SMILES notation for ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate?
The canonical SMILES for ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate is C=C(CCC)C(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate?
The InChIKey is WVYUEFWEZIWFNK-HDNBMYSKSA-N. The full InChI is InChI=1S/C25H38O6/c1-5-12-18(3)25(4,30)16-11-14-20-19(22(27)17-23(20)28)13-9-7-8-10-15-21(26)24(29)31-6-2/h7,9,11,14,19-20,23,28,30H,3,5-6,8,10,12-13,15-17H2,1-2,4H3/t19-,20-,23-,25?/m1/s1.
What are the key properties of ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate?
ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate has a molecular weight of 434.57 g/mol, XLogP of 3.85, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyl-5-methylideneoct-1-enyl)-5-oxocyclopentyl]-2-oxooct-6-enoate is sourced from PubChem (CID 56992567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).