2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]

C15H24O3 — CID 100985828

IUPAC2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]
SMILES[2H]C([2H])([2H])OC12CC3(COC(C)(C)OC3)CC1CC=C2C
InChIInChI=1S/C15H24O3/c1-11-5-6-12-7-14(8-15(11,12)16-4)9-17-13(2,3)18-10-14/h5,12H,6-10H2,1-4H3/i4D3
InChIKeySZIHPSZTSNUJHU-GKOSEXJESA-N
MW255.37 g/mol
LogP2.90
Rot. Bonds2

About 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]

2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane] (PubChem CID 100985828) has the molecular formula C15H24O3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane].

Molecular Properties

Compound Name2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]
PubChem CID100985828
Molecular FormulaC15H24O3
Molecular Weight255.37 g/mol
Exact Mass255.19
IUPAC Name2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]
SMILES[2H]C([2H])([2H])OC12CC3(COC(C)(C)OC3)CC1CC=C2C
InChIInChI=1S/C15H24O3/c1-11-5-6-12-7-14(8-15(11,12)16-4)9-17-13(2,3)18-10-14/h5,12H,6-10H2,1-4H3/i4D3
InChIKeySZIHPSZTSNUJHU-GKOSEXJESA-N
XLogP2.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]?
The IUPAC name of 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane] (CID 100985828) is 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane].
What is the SMILES notation for 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]?
The canonical SMILES for 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane] is [2H]C([2H])([2H])OC12CC3(COC(C)(C)OC3)CC1CC=C2C.
What is the InChIKey of 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]?
The InChIKey is SZIHPSZTSNUJHU-GKOSEXJESA-N. The full InChI is InChI=1S/C15H24O3/c1-11-5-6-12-7-14(8-15(11,12)16-4)9-17-13(2,3)18-10-14/h5,12H,6-10H2,1-4H3/i4D3.
What are the key properties of 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane]?
2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane] has a molecular weight of 255.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2',6-trimethyl-6a-(trideuteriomethoxy)spiro[1,3,3a,4-tetrahydropentalene-2,5'-1,3-dioxane] is sourced from PubChem (CID 100985828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).