(1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one

C10H16O2 — CID 11321191

IUPAC(1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1C(=O)C2
InChIInChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
InChIKeyRFXTXEOQEMTRHL-XCBNKYQSSA-N
MW168.24 g/mol
LogP1.92
Rot. Bonds

About (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one

(1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one (PubChem CID 11321191) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name(1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one
PubChem CID11321191
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1C(=O)C2
InChIInChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
InChIKeyRFXTXEOQEMTRHL-XCBNKYQSSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one?
The IUPAC name of (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one (CID 11321191) is (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one?
The canonical SMILES for (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one is CC1(C)O[C@@]2(C)CC[C@@H]1C(=O)C2.
What is the InChIKey of (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one?
The InChIKey is RFXTXEOQEMTRHL-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1.
What are the key properties of (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one?
(1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 11321191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).