ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate

C10H16O5 — CID 177433119

IUPACethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@]2(C)OO[C@@]1(C)O2
InChIInChI=1S/C10H16O5/c1-4-12-8(11)7-5-6-9(2)13-10(7,3)15-14-9/h7H,4-6H2,1-3H3/t7-,9+,10-/m1/s1
InChIKeyJOOQKTZPPJJERC-FKTZTGRPSA-N
MW216.23 g/mol
LogP1.37
Rot. Bonds2

About ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate

ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 177433119) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID177433119
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@]2(C)OO[C@@]1(C)O2
InChIInChI=1S/C10H16O5/c1-4-12-8(11)7-5-6-9(2)13-10(7,3)15-14-9/h7H,4-6H2,1-3H3/t7-,9+,10-/m1/s1
InChIKeyJOOQKTZPPJJERC-FKTZTGRPSA-N
XLogP1.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

ethyl 2,2-difluorocyclobutane-1-carboxylate
CID 130638255
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CID 11378554
ethyl 2-ethenyl-2-methylcyclobutane-1-carboxylate
CID 21494881
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl 5,5,7,7-tetramethylspiro[2.5]octane-2-carboxylate
CID 67102506
ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 56590225
ethyl 6-(oxiran-2-yl)spiro[2.5]octane-2-carboxylate
CID 166452993
ethyl 4-hydrazinyl-2,2-dimethylcyclohexane-1-carboxylate
CID 118383562
ethyl 5-oxaspiro[2.4]heptane-2-carboxylate
CID 130668492
ethyl 2-chloro-2-formylcyclopropane-1-carboxylate
CID 130035467
ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 13215574
ethyl 6-ethyl-6-azaspiro[2.5]octane-2-carboxylate
CID 144539360

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate (CID 177433119) is ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)[C@H]1CC[C@]2(C)OO[C@@]1(C)O2.
What is the InChIKey of ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is JOOQKTZPPJJERC-FKTZTGRPSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-12-8(11)7-5-6-9(2)13-10(7,3)15-14-9/h7H,4-6H2,1-3H3/t7-,9+,10-/m1/s1.
What are the key properties of ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate?
ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 216.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 177433119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).