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

C18H28O5 — CID 70600854

IUPACmethyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=CC(O[C@@H]2CCCCO2)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-/m1/s1
InChIKeyRMSROFOPTSOXCN-KPMSDPLLSA-N
MW324.42 g/mol
LogP3.31
Rot. Bonds9

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

methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 70600854) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate
PubChem CID70600854
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namemethyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=CC(O[C@@H]2CCCCO2)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-/m1/s1
InChIKeyRMSROFOPTSOXCN-KPMSDPLLSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate (CID 70600854) is methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate is COC(=O)CCCCCCC1=CC(O[C@@H]2CCCCO2)CC1=O.
What is the InChIKey of methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is RMSROFOPTSOXCN-KPMSDPLLSA-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-/m1/s1.
What are the key properties of methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate?
methyl 7-[3-[(2R)-oxan-2-yl]oxy-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-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 70600854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).