(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

C10H16O — CID 10329459

IUPAC(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESC[C@H]1C(=O)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeyMQPHVIPKLRXGDJ-GJMOJQLCSA-N
MW152.24 g/mol
LogP2.26
Rot. Bonds

About (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (PubChem CID 10329459) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
PubChem CID10329459
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESC[C@H]1C(=O)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeyMQPHVIPKLRXGDJ-GJMOJQLCSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The IUPAC name of (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (CID 10329459) is (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The canonical SMILES for (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is C[C@H]1C(=O)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The InChIKey is MQPHVIPKLRXGDJ-GJMOJQLCSA-N. The full InChI is InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1.
What are the key properties of (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one has a molecular weight of 152.24 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 10329459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).