methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate

C21H36O5 — CID 70628523

IUPACmethyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@H]1C=CCCCCCCO
InChIInChI=1S/C21H36O5/c1-26-21(25)14-10-6-5-9-13-18-17(19(23)16-20(18)24)12-8-4-2-3-7-11-15-22/h8,12,17-19,22-23H,2-7,9-11,13-16H2,1H3/t17-,18+,19+/m0/s1
InChIKeyLVSGWTHXKSQPNK-IPMKNSEASA-N
MW368.51 g/mol
LogP3.57
Rot. Bonds14

About methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate (PubChem CID 70628523) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
PubChem CID70628523
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namemethyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@H]1C=CCCCCCCO
InChIInChI=1S/C21H36O5/c1-26-21(25)14-10-6-5-9-13-18-17(19(23)16-20(18)24)12-8-4-2-3-7-11-15-22/h8,12,17-19,22-23H,2-7,9-11,13-16H2,1H3/t17-,18+,19+/m0/s1
InChIKeyLVSGWTHXKSQPNK-IPMKNSEASA-N
XLogP3.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.57
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,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]pentanoate
CID 15928866
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile
CID 23653746
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
CID 10451829
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-[(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,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-[3-hydroxy-5-oxo-2-[(E)-pent-1-enyl]cyclopentyl]heptanoate
CID 71190257

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate (CID 70628523) is methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@H]1C=CCCCCCCO.
What is the InChIKey of methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is LVSGWTHXKSQPNK-IPMKNSEASA-N. The full InChI is InChI=1S/C21H36O5/c1-26-21(25)14-10-6-5-9-13-18-17(19(23)16-20(18)24)12-8-4-2-3-7-11-15-22/h8,12,17-19,22-23H,2-7,9-11,13-16H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 368.51 g/mol, XLogP of 3.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 70628523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).