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

C14H22O4 — CID 56590225

IUPACethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESC=C[C@]1(C)CC2(CC[C@H]1C(=O)OCC)OCCO2
InChIInChI=1S/C14H22O4/c1-4-13(3)10-14(17-8-9-18-14)7-6-11(13)12(15)16-5-2/h4,11H,1,5-10H2,2-3H3/t11-,13+/m0/s1
InChIKeyZEJVYSQYVVJDPX-WCQYABFASA-N
MW254.33 g/mol
LogP2.29
Rot. Bonds3

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

ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 56590225) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID56590225
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESC=C[C@]1(C)CC2(CC[C@H]1C(=O)OCC)OCCO2
InChIInChI=1S/C14H22O4/c1-4-13(3)10-14(17-8-9-18-14)7-6-11(13)12(15)16-5-2/h4,11H,1,5-10H2,2-3H3/t11-,13+/m0/s1
InChIKeyZEJVYSQYVVJDPX-WCQYABFASA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 56590225) is ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is C=C[C@]1(C)CC2(CC[C@H]1C(=O)OCC)OCCO2.
What is the InChIKey of ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is ZEJVYSQYVVJDPX-WCQYABFASA-N. The full InChI is InChI=1S/C14H22O4/c1-4-13(3)10-14(17-8-9-18-14)7-6-11(13)12(15)16-5-2/h4,11H,1,5-10H2,2-3H3/t11-,13+/m0/s1.
What are the key properties of ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 56590225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).