methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate

C22H36O7 — CID 19755869

IUPACmethyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(CC=O)CCC1(OC(C)=O)OC1CCCCO1
InChIInChI=1S/C22H36O7/c1-17(24)28-22(29-21-11-7-8-16-27-21)14-12-18(13-15-23)19(22)9-5-3-4-6-10-20(25)26-2/h15,18-19,21H,3-14,16H2,1-2H3
InChIKeyWBMWLQSKZAOKQA-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.92
Rot. Bonds12

About methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate

methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate (PubChem CID 19755869) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate
PubChem CID19755869
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Namemethyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(CC=O)CCC1(OC(C)=O)OC1CCCCO1
InChIInChI=1S/C22H36O7/c1-17(24)28-22(29-21-11-7-8-16-27-21)14-12-18(13-15-23)19(22)9-5-3-4-6-10-20(25)26-2/h15,18-19,21H,3-14,16H2,1-2H3
InChIKeyWBMWLQSKZAOKQA-UHFFFAOYSA-N
XLogP3.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.92
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
CID 88808660
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate
CID 88809047
methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate
CID 70588457
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
methyl 1-(oxan-2-yloxy)cyclobutane-1-carboxylate
CID 169100738
oxan-2-yl octanoate
CID 23405562
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11027623

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate (CID 19755869) is methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate is COC(=O)CCCCCCC1C(CC=O)CCC1(OC(C)=O)OC1CCCCO1.
What is the InChIKey of methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate?
The InChIKey is WBMWLQSKZAOKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O7/c1-17(24)28-22(29-21-11-7-8-16-27-21)14-12-18(13-15-23)19(22)9-5-3-4-6-10-20(25)26-2/h15,18-19,21H,3-14,16H2,1-2H3.
What are the key properties of methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate?
methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate has a molecular weight of 412.52 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate is sourced from PubChem (CID 19755869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).