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

C26H44O6 — CID 70627792

IUPACmethyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1C=CCCCCCCO
InChIInChI=1S/C26H44O6/c1-30-25(29)16-10-6-5-8-14-21-22(15-9-4-2-3-7-12-18-27)24(20-23(21)28)32-26-17-11-13-19-31-26/h9,15,21-22,24,26-27H,2-8,10-14,16-20H2,1H3/t21-,22-,24-,26?/m1/s1
InChIKeyHDSAQAYBJBJRRX-LKJMEBJVSA-N
MW452.63 g/mol
LogP5.12
Rot. Bonds16

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

methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (PubChem CID 70627792) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
PubChem CID70627792
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Namemethyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1C=CCCCCCCO
InChIInChI=1S/C26H44O6/c1-30-25(29)16-10-6-5-8-14-21-22(15-9-4-2-3-7-12-18-27)24(20-23(21)28)32-26-17-11-13-19-31-26/h9,15,21-22,24,26-27H,2-8,10-14,16-20H2,1H3/t21-,22-,24-,26?/m1/s1
InChIKeyHDSAQAYBJBJRRX-LKJMEBJVSA-N
XLogP5.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate
CID 70634653
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
methyl 7-[(1R,2R,3R)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoate
CID 13055586
methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 57167631
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate
CID 56991013
methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate
CID 88809047
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 54328157

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate (CID 70627792) is methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1C=CCCCCCCO.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
The InChIKey is HDSAQAYBJBJRRX-LKJMEBJVSA-N. The full InChI is InChI=1S/C26H44O6/c1-30-25(29)16-10-6-5-8-14-21-22(15-9-4-2-3-7-12-18-27)24(20-23(21)28)32-26-17-11-13-19-31-26/h9,15,21-22,24,26-27H,2-8,10-14,16-20H2,1H3/t21-,22-,24-,26?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate has a molecular weight of 452.63 g/mol, XLogP of 5.12, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 70627792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).