(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one

C16H26O3 — CID 14352708

IUPAC(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one
SMILESCC1(C)[C@H]2CC(=O)[C@@H](CCOC3CCCCO3)[C@@H]1C2
InChIInChI=1S/C16H26O3/c1-16(2)11-9-13(16)12(14(17)10-11)6-8-19-15-5-3-4-7-18-15/h11-13,15H,3-10H2,1-2H3/t11-,12+,13+,15?/m1/s1
InChIKeyJXRPJXNNAHVISB-MHDSIBQVSA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds4

About (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one

(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one (PubChem CID 14352708) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one
PubChem CID14352708
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one
SMILESCC1(C)[C@H]2CC(=O)[C@@H](CCOC3CCCCO3)[C@@H]1C2
InChIInChI=1S/C16H26O3/c1-16(2)11-9-13(16)12(14(17)10-11)6-8-19-15-5-3-4-7-18-15/h11-13,15H,3-10H2,1-2H3/t11-,12+,13+,15?/m1/s1
InChIKeyJXRPJXNNAHVISB-MHDSIBQVSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one with MolForge

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Related Compounds

(2R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-ol
CID 70512661
[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
CID 54338804
N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide
CID 22876525
1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane
CID 67217297
2-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methoxy]oxane
CID 85397589
2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
CID 67908197
4-[2-methyl-4-(oxan-2-yloxy)butan-2-yl]oxetan-2-one
CID 155596566
3,3-dimethyl-1-[3-[(2R)-oxan-2-yl]oxypropyl]pyrrolidine-2,5-dione
CID 100761405
3-[2-(oxan-2-yloxy)ethoxy]oxolan-2-one
CID 121451856
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562
2-(2-methylsulfinylethoxy)oxane
CID 139397304

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one?
The IUPAC name of (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one (CID 14352708) is (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one?
The canonical SMILES for (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one is CC1(C)[C@H]2CC(=O)[C@@H](CCOC3CCCCO3)[C@@H]1C2.
What is the InChIKey of (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one?
The InChIKey is JXRPJXNNAHVISB-MHDSIBQVSA-N. The full InChI is InChI=1S/C16H26O3/c1-16(2)11-9-13(16)12(14(17)10-11)6-8-19-15-5-3-4-7-18-15/h11-13,15H,3-10H2,1-2H3/t11-,12+,13+,15?/m1/s1.
What are the key properties of (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one?
(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one has a molecular weight of 266.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 14352708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).