ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

C11H18O4 — CID 6543232

IUPACethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)O[C@]12CCO[C@@H](C)C2
InChIInChI=1S/C11H18O4/c1-4-13-9(12)10(3)11(15-10)5-6-14-8(2)7-11/h8H,4-7H2,1-3H3/t8-,10+,11-/m0/s1
InChIKeyQRRLJOPJLWRZQP-GDPRMGEGSA-N
MW214.26 g/mol
LogP1.28
Rot. Bonds2

About ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate (PubChem CID 6543232) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
PubChem CID6543232
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)O[C@]12CCO[C@@H](C)C2
InChIInChI=1S/C11H18O4/c1-4-13-9(12)10(3)11(15-10)5-6-14-8(2)7-11/h8H,4-7H2,1-3H3/t8-,10+,11-/m0/s1
InChIKeyQRRLJOPJLWRZQP-GDPRMGEGSA-N
XLogP1.28
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate (CID 6543232) is ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate is CCOC(=O)[C@@]1(C)O[C@]12CCO[C@@H](C)C2.
What is the InChIKey of ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
The InChIKey is QRRLJOPJLWRZQP-GDPRMGEGSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-13-9(12)10(3)11(15-10)5-6-14-8(2)7-11/h8H,4-7H2,1-3H3/t8-,10+,11-/m0/s1.
What are the key properties of ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate?
ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,5S)-2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 6543232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).