(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane

C11H20 — CID 54037788

IUPAC(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
SMILESC[C@@H]1[C@H](C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H20/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+/m1/s1
InChIKeyLKEUABCSWZLASW-IMSYWVGJSA-N
MW152.28 g/mol
LogP3.32
Rot. Bonds

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

(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane (PubChem CID 54037788) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is (1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
PubChem CID54037788
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
SMILESC[C@@H]1[C@H](C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H20/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+/m1/s1
InChIKeyLKEUABCSWZLASW-IMSYWVGJSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
3,4,9,9-tetramethyltricyclo[6.1.1.02,6]decane
CID 123688869
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane
CID 11383101
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688
dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 162405466
(1S,2S,3S,5R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 99644516
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
ethane;3,6,6-trimethyl-2-propan-2-ylbicyclo[3.1.1]heptane
CID 163598600
azane;(5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143055597
(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 6429433

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane (CID 54037788) is (1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane is C[C@@H]1[C@H](C)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane?
The InChIKey is LKEUABCSWZLASW-IMSYWVGJSA-N. The full InChI is InChI=1S/C11H20/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+/m1/s1.
What are the key properties of (1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane?
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane has a molecular weight of 152.28 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 54037788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).