oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate

C22H32O6 — CID 70618138

IUPACoxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESO=C(CCC/C=C\CC1=C[C@H](OC2CCCCO2)CC1=O)OC1CCCCO1
InChIInChI=1S/C22H32O6/c23-19-16-18(27-21-11-5-7-13-25-21)15-17(19)9-3-1-2-4-10-20(24)28-22-12-6-8-14-26-22/h1,3,15,18,21-22H,2,4-14,16H2/b3-1-/t18-,21?,22?/m0/s1
InChIKeyMPQKELJBVXYZBP-FOWSFOJPSA-N
MW392.49 g/mol
LogP3.98
Rot. Bonds9

About oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate

oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 70618138) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Nameoxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID70618138
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Nameoxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESO=C(CCC/C=C\CC1=C[C@H](OC2CCCCO2)CC1=O)OC1CCCCO1
InChIInChI=1S/C22H32O6/c23-19-16-18(27-21-11-5-7-13-25-21)15-17(19)9-3-1-2-4-10-20(24)28-22-12-6-8-14-26-22/h1,3,15,18,21-22H,2,4-14,16H2/b3-1-/t18-,21?,22?/m0/s1
InChIKeyMPQKELJBVXYZBP-FOWSFOJPSA-N
XLogP3.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 54371984
4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
CID 21057330
methyl (Z)-7-[2-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 149434324
benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate
CID 146028549
oxan-2-yl octanoate
CID 23405562
ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 134863248
oxan-2-yl butanoate
CID 14932559
oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70600397
oxan-2-yl 3-phenylpropanoate
CID 10609743
[(Z)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hex-4-enyl] [tert-butyl(dimethyl)silyl]formate
CID 70589487
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
(5Z,8Z,11Z,14Z)-N-[[4-(oxan-2-yloxy)phenyl]methyl]icosa-5,8,11,14-tetraenamide
CID 10529203

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate (CID 70618138) is oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate is O=C(CCC/C=C\CC1=C[C@H](OC2CCCCO2)CC1=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is MPQKELJBVXYZBP-FOWSFOJPSA-N. The full InChI is InChI=1S/C22H32O6/c23-19-16-18(27-21-11-5-7-13-25-21)15-17(19)9-3-1-2-4-10-20(24)28-22-12-6-8-14-26-22/h1,3,15,18,21-22H,2,4-14,16H2/b3-1-/t18-,21?,22?/m0/s1.
What are the key properties of oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate?
oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 392.49 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl (Z)-7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 70618138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).