ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

C15H24O4 — CID 23258110

IUPACethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESC=C[C@]1(C)CC2(C[C@@H](C)[C@@H]1C(=O)OCC)OCCO2
InChIInChI=1S/C15H24O4/c1-5-14(4)10-15(18-7-8-19-15)9-11(3)12(14)13(16)17-6-2/h5,11-12H,1,6-10H2,2-4H3/t11-,12-,14-/m1/s1
InChIKeyRVSMUIKBCJGUAN-YRGRVCCFSA-N
MW268.35 g/mol
LogP2.53
Rot. Bonds3

About ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 23258110) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID23258110
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESC=C[C@]1(C)CC2(C[C@@H](C)[C@@H]1C(=O)OCC)OCCO2
InChIInChI=1S/C15H24O4/c1-5-14(4)10-15(18-7-8-19-15)9-11(3)12(14)13(16)17-6-2/h5,11-12H,1,6-10H2,2-4H3/t11-,12-,14-/m1/s1
InChIKeyRVSMUIKBCJGUAN-YRGRVCCFSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.53
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,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 23258110) is ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is C=C[C@]1(C)CC2(C[C@@H](C)[C@@H]1C(=O)OCC)OCCO2.
What is the InChIKey of ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is RVSMUIKBCJGUAN-YRGRVCCFSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-14(4)10-15(18-7-8-19-15)9-11(3)12(14)13(16)17-6-2/h5,11-12H,1,6-10H2,2-4H3/t11-,12-,14-/m1/s1.
What are the key properties of ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,8S,9R)-7-ethenyl-7,9-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 23258110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).