2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one

C16H26O — CID 59304080

IUPAC2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one
SMILESCC1CC(=O)CCC12CC1CC(C2C)C1(C)C
InChIInChI=1S/C16H26O/c1-10-7-13(17)5-6-16(10)9-12-8-14(11(16)2)15(12,3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyADLUESWTBPONDH-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.06
Rot. Bonds

About 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one

2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one (PubChem CID 59304080) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one.

Molecular Properties

Compound Name2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one
PubChem CID59304080
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one
SMILESCC1CC(=O)CCC12CC1CC(C2C)C1(C)C
InChIInChI=1S/C16H26O/c1-10-7-13(17)5-6-16(10)9-12-8-14(11(16)2)15(12,3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyADLUESWTBPONDH-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one?
The IUPAC name of 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one (CID 59304080) is 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one.
What is the SMILES notation for 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one?
The canonical SMILES for 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one is CC1CC(=O)CCC12CC1CC(C2C)C1(C)C.
What is the InChIKey of 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one?
The InChIKey is ADLUESWTBPONDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-10-7-13(17)5-6-16(10)9-12-8-14(11(16)2)15(12,3)4/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one?
2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one has a molecular weight of 234.38 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3',6,6-tetramethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohexane]-1'-one is sourced from PubChem (CID 59304080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).