ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate

C26H44O6 — CID 54016752

IUPACethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C26H44O6/c1-3-5-10-15-25(29-18-19-30-25)16-13-22-14-17-26(31-20-21-32-26)23(22)11-8-6-7-9-12-24(27)28-4-2/h13,16,22-23H,3-12,14-15,17-21H2,1-2H3/t22-,23+/m0/s1
InChIKeyKWDUBUSPYGAJGZ-XZOQPEGZSA-N
MW452.63 g/mol
LogP5.54
Rot. Bonds14

About ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate

ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 54016752) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID54016752
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Nameethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C26H44O6/c1-3-5-10-15-25(29-18-19-30-25)16-13-22-14-17-26(31-20-21-32-26)23(22)11-8-6-7-9-12-24(27)28-4-2/h13,16,22-23H,3-12,14-15,17-21H2,1-2H3/t22-,23+/m0/s1
InChIKeyKWDUBUSPYGAJGZ-XZOQPEGZSA-N
XLogP5.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.54
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The IUPAC name of ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (CID 54016752) is ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The canonical SMILES for ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCCC1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1.
What is the InChIKey of ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is KWDUBUSPYGAJGZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H44O6/c1-3-5-10-15-25(29-18-19-30-25)16-13-22-14-17-26(31-20-21-32-26)23(22)11-8-6-7-9-12-24(27)28-4-2/h13,16,22-23H,3-12,14-15,17-21H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate has a molecular weight of 452.63 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 54016752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).