ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate

C25H42O5 — CID 70596238

IUPACethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate
SMILESCCCCCC(=O)C=C[C@H]1CCC2(OCCCO2)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C25H42O5/c1-3-5-8-12-22(26)16-15-21-17-18-25(29-19-11-20-30-25)23(21)13-9-6-7-10-14-24(27)28-4-2/h15-16,21,23H,3-14,17-20H2,1-2H3/t21-,23+/m0/s1
InChIKeyARWFEJWZBVZNGK-JTHBVZDNSA-N
MW422.61 g/mol
LogP5.76
Rot. Bonds14

About ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate

ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate (PubChem CID 70596238) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate
PubChem CID70596238
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Nameethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate
SMILESCCCCCC(=O)C=C[C@H]1CCC2(OCCCO2)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C25H42O5/c1-3-5-8-12-22(26)16-15-21-17-18-25(29-19-11-20-30-25)23(21)13-9-6-7-10-14-24(27)28-4-2/h15-16,21,23H,3-14,17-20H2,1-2H3/t21-,23+/m0/s1
InChIKeyARWFEJWZBVZNGK-JTHBVZDNSA-N
XLogP5.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate?
The IUPAC name of ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate (CID 70596238) is ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate?
The canonical SMILES for ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate is CCCCCC(=O)C=C[C@H]1CCC2(OCCCO2)[C@@H]1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate?
The InChIKey is ARWFEJWZBVZNGK-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H42O5/c1-3-5-8-12-22(26)16-15-21-17-18-25(29-19-11-20-30-25)23(21)13-9-6-7-10-14-24(27)28-4-2/h15-16,21,23H,3-14,17-20H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate?
ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate has a molecular weight of 422.61 g/mol, XLogP of 5.76, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate is sourced from PubChem (CID 70596238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).