(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane

C13H24O — CID 176736548

IUPAC(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane
SMILESCC(C)OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H24O/c1-9(2)14-8-10-5-6-11-7-12(10)13(11,3)4/h9-12H,5-8H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyOZDBLLFNZUYWFA-WOPDTQHZSA-N
MW196.33 g/mol
LogP3.48
Rot. Bonds3

About (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane

(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane (PubChem CID 176736548) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane
PubChem CID176736548
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane
SMILESCC(C)OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H24O/c1-9(2)14-8-10-5-6-11-7-12(10)13(11,3)4/h9-12H,5-8H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyOZDBLLFNZUYWFA-WOPDTQHZSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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

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Related Compounds

1-[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-methylmethanamine
CID 89377744
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal
CID 142458496
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate
CID 16732805
tris[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]borane
CID 14106757
tris[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane
CID 135048273
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
CID 101025268
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
CID 101075390
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
chloro-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]mercury
CID 131877018

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane?
The IUPAC name of (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane (CID 176736548) is (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane is CC(C)OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane?
The InChIKey is OZDBLLFNZUYWFA-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H24O/c1-9(2)14-8-10-5-6-11-7-12(10)13(11,3)4/h9-12H,5-8H2,1-4H3/t10-,11+,12+/m1/s1.
What are the key properties of (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane?
(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane has a molecular weight of 196.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane is sourced from PubChem (CID 176736548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).