methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate

C23H38O5 — CID 54208341

IUPACmethyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCCC1CC(C)([C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)C1
InChIInChI=1S/C23H38O5/c1-4-16-14-23(2,15-16)21(26)12-11-18-17(19(24)13-20(18)25)9-7-5-6-8-10-22(27)28-3/h11-12,16-18,20-21,25-26H,4-10,13-15H2,1-3H3/t16?,17-,18-,20-,21-,23?/m1/s1
InChIKeyPUDHKKVMRWBQTB-PIPQTUKKSA-N
MW394.55 g/mol
LogP3.81
Rot. Bonds11

About methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate (PubChem CID 54208341) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
PubChem CID54208341
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Namemethyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCCC1CC(C)([C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)C1
InChIInChI=1S/C23H38O5/c1-4-16-14-23(2,15-16)21(26)12-11-18-17(19(24)13-20(18)25)9-7-5-6-8-10-22(27)28-3/h11-12,16-18,20-21,25-26H,4-10,13-15H2,1-3H3/t16?,17-,18-,20-,21-,23?/m1/s1
InChIKeyPUDHKKVMRWBQTB-PIPQTUKKSA-N
XLogP3.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate 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

methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
methyl 5-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]pentanoate
CID 15928866
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
CID 10451829
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate
CID 70377546
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(6-hydroxy-6-bicyclo[3.2.0]heptanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate
CID 70377539
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
CID 10414878
[(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate
CID 157004108

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate (CID 54208341) is methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate is CCC1CC(C)([C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)C1.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The InChIKey is PUDHKKVMRWBQTB-PIPQTUKKSA-N. The full InChI is InChI=1S/C23H38O5/c1-4-16-14-23(2,15-16)21(26)12-11-18-17(19(24)13-20(18)25)9-7-5-6-8-10-22(27)28-3/h11-12,16-18,20-21,25-26H,4-10,13-15H2,1-3H3/t16?,17-,18-,20-,21-,23?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate has a molecular weight of 394.55 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 54208341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).