methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate

C17H24O7 — CID 88825250

IUPACmethyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1C(=O)C[C@H](OC(=O)C(C)=O)[C@H]1C=O
InChIInChI=1S/C17H24O7/c1-11(19)17(22)24-15-9-14(20)12(13(15)10-18)7-5-3-4-6-8-16(21)23-2/h10,12-13,15H,3-9H2,1-2H3/t12-,13-,15-/m0/s1
InChIKeySIUFVJRUVCDIGT-YDHLFZDLSA-N
MW340.37 g/mol
LogP1.40
Rot. Bonds10

About methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate

methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate (PubChem CID 88825250) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate
PubChem CID88825250
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Namemethyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1C(=O)C[C@H](OC(=O)C(C)=O)[C@H]1C=O
InChIInChI=1S/C17H24O7/c1-11(19)17(22)24-15-9-14(20)12(13(15)10-18)7-5-3-4-6-8-16(21)23-2/h10,12-13,15H,3-9H2,1-2H3/t12-,13-,15-/m0/s1
InChIKeySIUFVJRUVCDIGT-YDHLFZDLSA-N
XLogP1.40
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]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
7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid
CID 18594733
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
methyl 7-(2-acetyl-5-oxocyclopentyl)heptanoate
CID 12997158
methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
CID 21319559
7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18594734
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
CID 10451829
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
CID 142487381
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate (CID 88825250) is methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1C(=O)C[C@H](OC(=O)C(C)=O)[C@H]1C=O.
What is the InChIKey of methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate?
The InChIKey is SIUFVJRUVCDIGT-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H24O7/c1-11(19)17(22)24-15-9-14(20)12(13(15)10-18)7-5-3-4-6-8-16(21)23-2/h10,12-13,15H,3-9H2,1-2H3/t12-,13-,15-/m0/s1.
What are the key properties of methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate?
methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate has a molecular weight of 340.37 g/mol, XLogP of 1.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 88825250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).