trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate

C10H16O3 — CID 10559524

IUPACtrideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate
SMILES[2H]C([2H])([2H])OC(=O)C1([2H])C[C@@H]2O[C@@]1(C)C2CC
InChIInChI=1S/C10H16O3/c1-4-6-8-5-7(9(11)12-3)10(6,2)13-8/h6-8H,4-5H2,1-3H3/t6?,7?,8-,10-/m0/s1/i3D3,7D
InChIKeyUZEQDYXFPXCPAQ-BCTHNZONSA-N
MW188.26 g/mol
LogP1.36
Rot. Bonds3

About trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate

trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 10559524) has the molecular formula C10H16O3 and a molecular weight of 188.26 g/mol. Its IUPAC name is trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametrideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID10559524
Molecular FormulaC10H16O3
Molecular Weight188.26 g/mol
Exact Mass188.14
IUPAC Nametrideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate
SMILES[2H]C([2H])([2H])OC(=O)C1([2H])C[C@@H]2O[C@@]1(C)C2CC
InChIInChI=1S/C10H16O3/c1-4-6-8-5-7(9(11)12-3)10(6,2)13-8/h6-8H,4-5H2,1-3H3/t6?,7?,8-,10-/m0/s1/i3D3,7D
InChIKeyUZEQDYXFPXCPAQ-BCTHNZONSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 86294723
Pestalotiolactone A
CID 132496982
Myrotheciumone A
CID 139585840
Gelsemiol
CID 10375526
Pestalotiolactone D
CID 146683067
(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 11147945
(3Ar,4r,5s,6as)-4-[(acetyloxy)methyl]-1-oxo-hexahydro-1h-cyclopenta[c]furan-5-yl acetate
CID 129759863
(3R,6R)-3,6,8-triethyl-2-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134961743
Methyl 5-methoxy-1-oxohexahydro-1H-cyclopenta[c]furan-4-carboxylate
CID 567404
Methyl 1-oxaspiro[4.4]nonane-8-carboxylate
CID 54083792
(3aS,4R,5S,6aR)-4-(methoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57932311
methyl (2S,4S)-8,9,10-tributoxy-7-(butoxymethyl)-2-methyl-6-oxaspiro[4.5]decane-4-carboxylate
CID 68339567

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate (CID 10559524) is trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate is [2H]C([2H])([2H])OC(=O)C1([2H])C[C@@H]2O[C@@]1(C)C2CC.
What is the InChIKey of trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is UZEQDYXFPXCPAQ-BCTHNZONSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-6-8-5-7(9(11)12-3)10(6,2)13-8/h6-8H,4-5H2,1-3H3/t6?,7?,8-,10-/m0/s1/i3D3,7D.
What are the key properties of trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate?
trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 188.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl (1S,4S)-2-deuterio-6-ethyl-1-methyl-5-oxabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 10559524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).