methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate

C18H22O5 — CID 70600435

IUPACmethyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CC(O[C@@H]2C=CC=CO2)CC1=O
InChIInChI=1S/C18H22O5/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/h2,4,6-7,10-12,15,18H,3,5,8-9,13H2,1H3/b4-2-/t15?,18-/m1/s1
InChIKeyICBHAJCIIDBAAI-BXWHIWIQSA-N
MW318.37 g/mol
LogP2.99
Rot. Bonds8

About methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate

methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate (PubChem CID 70600435) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate
PubChem CID70600435
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namemethyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CC(O[C@@H]2C=CC=CO2)CC1=O
InChIInChI=1S/C18H22O5/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/h2,4,6-7,10-12,15,18H,3,5,8-9,13H2,1H3/b4-2-/t15?,18-/m1/s1
InChIKeyICBHAJCIIDBAAI-BXWHIWIQSA-N
XLogP2.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate (CID 70600435) is methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate is COC(=O)CCC/C=C\CC1=CC(O[C@@H]2C=CC=CO2)CC1=O.
What is the InChIKey of methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate?
The InChIKey is ICBHAJCIIDBAAI-BXWHIWIQSA-N. The full InChI is InChI=1S/C18H22O5/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/h2,4,6-7,10-12,15,18H,3,5,8-9,13H2,1H3/b4-2-/t15?,18-/m1/s1.
What are the key properties of methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate?
methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate has a molecular weight of 318.37 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[5-oxo-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 70600435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).