(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane

C13H24O — CID 59271954

IUPAC(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane
SMILESCC(C)O[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C13H24O/c1-8(2)14-12-7-10-6-11(9(12)3)13(10,4)5/h8-12H,6-7H2,1-5H3/t9-,10-,11+,12-/m0/s1
InChIKeyGENLUTNDWSLGRN-YFKTTZPYSA-N
MW196.33 g/mol
LogP3.48
Rot. Bonds2

About (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane

(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane (PubChem CID 59271954) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane
PubChem CID59271954
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane
SMILESCC(C)O[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C13H24O/c1-8(2)14-12-7-10-6-11(9(12)3)13(10,4)5/h8-12H,6-7H2,1-5H3/t9-,10-,11+,12-/m0/s1
InChIKeyGENLUTNDWSLGRN-YFKTTZPYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane with MolForge

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Related Compounds

3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 22117966
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
CID 168776225
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
CID 10988075
1-methyl-2-propan-2-yloxycyclopropane
CID 56606917
[(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride
CID 127037274
(1S,2S,3S,5R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 99644516
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 90473657
N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiohydroxylamine
CID 89185776

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane?
The IUPAC name of (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane (CID 59271954) is (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane?
The canonical SMILES for (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane is CC(C)O[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane?
The InChIKey is GENLUTNDWSLGRN-YFKTTZPYSA-N. The full InChI is InChI=1S/C13H24O/c1-8(2)14-12-7-10-6-11(9(12)3)13(10,4)5/h8-12H,6-7H2,1-5H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane?
(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane has a molecular weight of 196.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane is sourced from PubChem (CID 59271954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).