methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate

C24H40O7 — CID 70622805

IUPACmethyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
SMILESCCOCCC(=O)C=C[C@H]1CCO[C@@]1(CCCCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C24H40O7/c1-3-28-18-15-21(25)13-12-20-14-19-30-24(20,31-23-11-7-9-17-29-23)16-8-5-4-6-10-22(26)27-2/h12-13,20,23H,3-11,14-19H2,1-2H3/t20-,23?,24-/m0/s1
InChIKeyQLVORCJEWCFDJJ-PXTRNLTBSA-N
MW440.58 g/mol
LogP4.33
Rot. Bonds15

About methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate

methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate (PubChem CID 70622805) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
PubChem CID70622805
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Namemethyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
SMILESCCOCCC(=O)C=C[C@H]1CCO[C@@]1(CCCCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C24H40O7/c1-3-28-18-15-21(25)13-12-20-14-19-30-24(20,31-23-11-7-9-17-29-23)16-8-5-4-6-10-22(26)27-2/h12-13,20,23H,3-11,14-19H2,1-2H3/t20-,23?,24-/m0/s1
InChIKeyQLVORCJEWCFDJJ-PXTRNLTBSA-N
XLogP4.33
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate?
The IUPAC name of methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate (CID 70622805) is methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate?
The canonical SMILES for methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate is CCOCCC(=O)C=C[C@H]1CCO[C@@]1(CCCCCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate?
The InChIKey is QLVORCJEWCFDJJ-PXTRNLTBSA-N. The full InChI is InChI=1S/C24H40O7/c1-3-28-18-15-21(25)13-12-20-14-19-30-24(20,31-23-11-7-9-17-29-23)16-8-5-4-6-10-22(26)27-2/h12-13,20,23H,3-11,14-19H2,1-2H3/t20-,23?,24-/m0/s1.
What are the key properties of methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate?
methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate has a molecular weight of 440.58 g/mol, XLogP of 4.33, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S,3R)-3-(5-ethoxy-3-oxopent-1-enyl)-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate is sourced from PubChem (CID 70622805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).