methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

C18H28O5 — CID 13216834

IUPACmethyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=C[C@H](OC2CCCCO2)CC1=O
InChIInChI=1S/C18H28O5/c1-21-17(20)9-5-3-2-4-8-14-12-15(13-16(14)19)23-18-10-6-7-11-22-18/h12,15,18H,2-11,13H2,1H3/t15-,18?/m0/s1
InChIKeyRMSROFOPTSOXCN-BUSXIPJBSA-N
MW324.42 g/mol
LogP3.31
Rot. Bonds9

About methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 13216834) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
PubChem CID13216834
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namemethyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=C[C@H](OC2CCCCO2)CC1=O
InChIInChI=1S/C18H28O5/c1-21-17(20)9-5-3-2-4-8-14-12-15(13-16(14)19)23-18-10-6-7-11-22-18/h12,15,18H,2-11,13H2,1H3/t15-,18?/m0/s1
InChIKeyRMSROFOPTSOXCN-BUSXIPJBSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(9S,10E,11aR)-9-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 13895752
[(9R,10Z,11aR)-9-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 162998885
Methyl 7-(5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216833
Ethyl 2-fluoro-7-(5-oxo-3-propoxycyclopenten-1-yl)heptanoate
CID 53798218
propan-2-yl 9-[(3R)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
CID 91354414
Propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
CID 91514975
methyl (E)-12,12-diethoxy-9-oxododec-10-enoate
CID 13158015
2-[5-(3,3-Dimethoxy-6-oxocyclohexa-1,4-dien-1-yl)-1,5-bis(methoxymethoxy)pentyl]-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 134972399
Ethyl 3-((ethoxycarbonyl)oxy)cyclohex-1-ene-1-carboxylate
CID 172418801
2,6,10-Trimethyl-3-oxo-12-(tetrahydropyran-2-yloxy)-dodeca-6,10-dienoic acid, methyl ester
CID 5367949
[4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate
CID 10634672
(8S)-8-(methoxymethoxy)-10-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]decanal
CID 10781411

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (CID 13216834) is methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is COC(=O)CCCCCCC1=C[C@H](OC2CCCCO2)CC1=O.
What is the InChIKey of methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is RMSROFOPTSOXCN-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H28O5/c1-21-17(20)9-5-3-2-4-8-14-12-15(13-16(14)19)23-18-10-6-7-11-22-18/h12,15,18H,2-11,13H2,1H3/t15-,18?/m0/s1.
What are the key properties of methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 324.42 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 13216834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).