ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

C15H26O4 — CID 67858090

IUPACethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCCC[C@@H]1CC2(CC[C@H]1C(=O)OCC)OCCO2
InChIInChI=1S/C15H26O4/c1-3-5-6-12-11-15(18-9-10-19-15)8-7-13(12)14(16)17-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyACUZZAYRINGJOT-CHWSQXEVSA-N
MW270.37 g/mol
LogP2.90
Rot. Bonds5

About ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 67858090) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID67858090
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCCC[C@@H]1CC2(CC[C@H]1C(=O)OCC)OCCO2
InChIInChI=1S/C15H26O4/c1-3-5-6-12-11-15(18-9-10-19-15)8-7-13(12)14(16)17-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyACUZZAYRINGJOT-CHWSQXEVSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 67858090) is ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCCC[C@@H]1CC2(CC[C@H]1C(=O)OCC)OCCO2.
What is the InChIKey of ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is ACUZZAYRINGJOT-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-5-6-12-11-15(18-9-10-19-15)8-7-13(12)14(16)17-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 67858090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).